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Also known as: 581076-65-5, N-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenyl]guanidine, Imatinib guanidine impurity, N-[3-(diaminomethylideneamino)-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide, Imatinib ep impurity b, Schembl724511
Molecular Formula
C21H28N6O
Molecular Weight
380.5  g/mol
InChI Key
AJNIAMJOBVYWFM-UHFFFAOYSA-N

CAS 581076-65-5
1 2D Structure

CAS 581076-65-5

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
N-[3-(diaminomethylideneamino)-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
2.1.2 InChI
InChI=1S/C21H28N6O/c1-15-3-8-18(13-19(15)25-21(22)23)24-20(28)17-6-4-16(5-7-17)14-27-11-9-26(2)10-12-27/h3-8,13H,9-12,14H2,1-2H3,(H,24,28)(H4,22,23,25)
2.1.3 InChI Key
AJNIAMJOBVYWFM-UHFFFAOYSA-N
2.1.4 Canonical SMILES
CC1=C(C=C(C=C1)NC(=O)C2=CC=C(C=C2)CN3CCN(CC3)C)N=C(N)N
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 581076-65-5

2. N-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenyl]guanidine

3. Imatinib Guanidine Impurity

4. N-[3-(diaminomethylideneamino)-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide

5. Imatinib Ep Impurity B

6. Schembl724511

7. Dtxsid901121965

8. Zinc22060069

9. N-(3-guanidino-4-methylphenyl)-4-((4-methylpiperazin-1-yl)methyl)benzamide

10. N-[3-[(aminoiminomethyl)amino]-4-methylphenyl]-4-[(4-methyl-1-piperazinyl)methyl]benzamide

11. Cs-0100406

12. Ft-0669073

13. N-(3-carbamimidamido-4-methylphenyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide

14. N-(3-guanidino-4-methyl-phenyl)-4-(4-methyl-piperazin-1-ylmethyl)-benz-amide

15. N-(3-guanidino-4-methyl-phenyl)-4-(4-methyl-piperazin-1-ylmethyl)-benzamide

16. N-(3-guanidino-4-methylphenyl)-4-(methylpiperazine-1-yl-methyl)benzamide Dihydrochloride

2.3 Create Date
2009-05-28
3 Chemical and Physical Properties
Molecular Weight 380.5 g/mol
Molecular Formula C21H28N6O
XLogP31.3
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Exact Mass380.23245954 g/mol
Monoisotopic Mass380.23245954 g/mol
Topological Polar Surface Area100 Ų
Heavy Atom Count28
Formal Charge0
Complexity533
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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