CAS 1421372-67-9

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Also known as: 1421372-67-9, 1,4-benzenediamine, n1-[2-(dimethylamino)ethyl]-5-methoxy-n1-methyl-n4-[4-(1-methyl-1h-indol-3-yl)-2-pyrimidinyl]-2-nitro-, 4-n-[2-(dimethylamino)ethyl]-2-methoxy-4-n-methyl-1-n-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine, Mfcd28167947, 1,4-benzenediamine,n1-[2-(dimethylamino)ethyl]-5-methoxy-n1-methyl-n4-[4-(1-methyl-1h-indol-3-yl)-2-pyrimidinyl]-2-nitro-, N1-[2-(dimethylamino)ethyl]-5-methoxy-n1-methyl-n4-[4-(1-methyl-1h-indol-3-yl)-2-pyrimidinyl]-2-nitro-1,4-benzenediamine

Molecular Formula

C₂₅H₂₉N₇O₃

Molecular Weight

475.5 g/mol

InChI Key

PKEPAQKEINNCAB-UHFFFAOYSA-N

1 2D Structure

CAS 1421372-67-9

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-1-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine

2.1.2 InChI

InChI=1S/C25H29N7O3/c1-29(2)12-13-30(3)22-15-24(35-5)20(14-23(22)32(33)34)28-25-26-11-10-19(27-25)18-16-31(4)21-9-7-6-8-17(18)21/h6-11,14-16H,12-13H2,1-5H3,(H,26,27,28)

2.1.3 InChI Key

PKEPAQKEINNCAB-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CN1C=C(C2=CC=CC=C21)C3=NC(=NC=C3)NC4=CC(=C(C=C4OC)N(C)CCN(C)C)[N+](=O)[O-]

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 1421372-67-9

2. 1,4-benzenediamine, N1-[2-(dimethylamino)ethyl]-5-methoxy-n1-methyl-n4-[4-(1-methyl-1h-indol-3-yl)-2-pyrimidinyl]-2-nitro-

3. 4-n-[2-(dimethylamino)ethyl]-2-methoxy-4-n-methyl-1-n-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine

4. Mfcd28167947

5. 1,4-benzenediamine,n1-[2-(dimethylamino)ethyl]-5-methoxy-n1-methyl-n4-[4-(1-methyl-1h-indol-3-yl)-2-pyrimidinyl]-2-nitro-

6. N1-[2-(dimethylamino)ethyl]-5-methoxy-n1-methyl-n4-[4-(1-methyl-1h-indol-3-yl)-2-pyrimidinyl]-2-nitro-1,4-benzenediamine

7. N1-[2-(dimethylamino)ethyl]-5-methoxy-n1-methyl-n4-[4-(1-methyl-3-indolyl)-2-pyrimidinyl]-2-nitro-1,4-benzenediamine

8. N1-[2-(dimethylamino)ethyl]-5-methoxy-n1-methyl-n4-[4-(1-methyl-1h-indol-3-yl)pyrimidin-2-yl]-2-nitrobenzene-1,4-diamine

9. Chembl4856996

10. Schembl14661172

11. Amy5294

12. Dtxsid401104998

13. Cs-m2845

14. Akos027327313

15. Zinc146568246

16. Sb18083

17. Ac-30104

18. Da-45006

19. Ds-11354

20. Sy237916

21. Ft-0758308

22. A885231

23. N'-(2-dimethylaminoethyl)-2-methoxy-n'-methyl-n-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine

24. N-(2-dimethylamino-ethyl)-2-methoxy-n-methyl-n-[4-(1-methyl-1h-indol-3-yl)-pyrimidin-2-yl]-5-nitro-benzene-1,4-diamine

25. N4-(2-dimethylaminoethyl)-2-methoxy-n4-methyl-n1-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-5-nitro-benzene-1,4-diamine

2.3 Create Date

2013-03-21

3 Chemical and Physical Properties

Molecular Formula	C₂₅H₂₉N₇O₃
Molecular Weight	475.5 g/mol
XLogP3	3.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	8
Exact Mass	475.23318781 g/mol
Monoisotopic Mass	475.23318781 g/mol
Topological Polar Surface Area	104 Å²
Heavy Atom Count	35
Formal Charge	0
Complexity	693
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1