CAS 581076-65-5

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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

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 Formula	C₂₁H₂₈N₆O
Molecular Weight	380.5 g/mol
XLogP3	1.3
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	5
Exact Mass	380.23245954 g/mol
Monoisotopic Mass	380.23245954 g/mol
Topological Polar Surface Area	100 Å²
Heavy Atom Count	28
Formal Charge	0
Complexity	533
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