N-[4-[2-(aminomethyl)pyrrolidin-1-yl]-1,2-dimethylbenzimidazol-5-yl]-2-(2,6-difluorophenyl)pyrimidine-4-carboxamide

C25H25F2N7O — CID 139581589

IUPACN-[4-[2-(aminomethyl)pyrrolidin-1-yl]-1,2-dimethylbenzimidazol-5-yl]-2-(2,6-difluorophenyl)pyrimidine-4-carboxamide
SMILESCc1nc2c(N3CCCC3CN)c(NC(=O)c3ccnc(-c4c(F)cccc4F)n3)ccc2n1C
InChIInChI=1S/C25H25F2N7O/c1-14-30-22-20(33(14)2)9-8-18(23(22)34-12-4-5-15(34)13-28)32-25(35)19-10-11-29-24(31-19)21-16(26)6-3-7-17(21)27/h3,6-11,15H,4-5,12-13,28H2,1-2H3,(H,32,35)
InChIKeyZVTBGGWTFMQPKI-UHFFFAOYSA-N
MW477.52 g/mol
LogP3.80
Rot. Bonds5

About N-[4-[2-(aminomethyl)pyrrolidin-1-yl]-1,2-dimethylbenzimidazol-5-yl]-2-(2,6-difluorophenyl)pyrimidine-4-carboxamide

N-[4-[2-(aminomethyl)pyrrolidin-1-yl]-1,2-dimethylbenzimidazol-5-yl]-2-(2,6-difluorophenyl)pyrimidine-4-carboxamide (PubChem CID 139581589) has the molecular formula C25H25F2N7O and a molecular weight of 477.52 g/mol. Its IUPAC name is N-[4-[2-(aminomethyl)pyrrolidin-1-yl]-1,2-dimethylbenzimidazol-5-yl]-2-(2,6-difluorophenyl)pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[4-[2-(aminomethyl)pyrrolidin-1-yl]-1,2-dimethylbenzimidazol-5-yl]-2-(2,6-difluorophenyl)pyrimidine-4-carboxamide
PubChem CID139581589
Molecular FormulaC25H25F2N7O
Molecular Weight477.52 g/mol
Exact Mass477.21
IUPAC NameN-[4-[2-(aminomethyl)pyrrolidin-1-yl]-1,2-dimethylbenzimidazol-5-yl]-2-(2,6-difluorophenyl)pyrimidine-4-carboxamide
SMILESCc1nc2c(N3CCCC3CN)c(NC(=O)c3ccnc(-c4c(F)cccc4F)n3)ccc2n1C
InChIInChI=1S/C25H25F2N7O/c1-14-30-22-20(33(14)2)9-8-18(23(22)34-12-4-5-15(34)13-28)32-25(35)19-10-11-29-24(31-19)21-16(26)6-3-7-17(21)27/h3,6-11,15H,4-5,12-13,28H2,1-2H3,(H,32,35)
InChIKeyZVTBGGWTFMQPKI-UHFFFAOYSA-N
XLogP3.80
TPSA101.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.52
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-1,2-dimethylbenzimidazol-5-yl]-5-fluoro-6-(2-fluoro-6-methoxyphenyl)pyridine-2-carboxamide
CID 139581518
[1-(5-amino-1,2-dimethylbenzimidazol-4-yl)pyrrolidin-2-yl]methylcarbamic acid
CID 139581541
N-[4-(4-aminopiperidin-1-yl)-1,2-dimethylbenzimidazol-5-yl]-3-fluoro-2-(2-fluoro-6-methoxyphenyl)pyridine-4-carboxamide
CID 168988755
N-[2-[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-3-methyl-4-[(methylideneamino)-propan-2-ylamino]phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide
CID 168988881
N-[4-[(3S)-3-aminopyrrolidin-1-yl]-1,2-dimethylbenzimidazol-5-yl]-2-(2,6-difluorophenyl)-3-oxopyridazine-4-carboxamide
CID 168988442
N-[4-[(3R)-3-aminopyrrolidin-1-yl]-7-fluoro-1-methylindazol-5-yl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide
CID 139413928
2-(2-fluoro-6-methoxyphenyl)-N-(5-fluoro-2-pyrrolidin-1-ylphenyl)pyrimidine-4-carboxamide
CID 139446103
2-(2,6-difluorophenyl)-N-[4-[3,4-dihydroxy-4-(hydroxymethyl)-5-methylcyclohexyl]-3-pyridinyl]pyrimidine-4-carboxamide
CID 77140240
N-[2-[(3R)-3-aminopyrrolidin-1-yl]-5-fluorophenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide
CID 171344643
[1-[5-[[2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carbonyl]amino]-2,7-dimethylindazol-4-yl]pyrrolidin-3-yl]carbamic acid
CID 139413960
N-(2,3-dimethylphenyl)-2-(2-ethylpiperidin-1-yl)pyrimidine-4-carboxamide
CID 109312478
2-(2-fluoro-6-methoxyphenyl)-N-[1-methyl-4-[methyl(oxan-4-yl)amino]indazol-5-yl]pyrimidine-4-carboxamide
CID 139415196

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(aminomethyl)pyrrolidin-1-yl]-1,2-dimethylbenzimidazol-5-yl]-2-(2,6-difluorophenyl)pyrimidine-4-carboxamide?
The IUPAC name of N-[4-[2-(aminomethyl)pyrrolidin-1-yl]-1,2-dimethylbenzimidazol-5-yl]-2-(2,6-difluorophenyl)pyrimidine-4-carboxamide (CID 139581589) is N-[4-[2-(aminomethyl)pyrrolidin-1-yl]-1,2-dimethylbenzimidazol-5-yl]-2-(2,6-difluorophenyl)pyrimidine-4-carboxamide.
What is the SMILES notation for N-[4-[2-(aminomethyl)pyrrolidin-1-yl]-1,2-dimethylbenzimidazol-5-yl]-2-(2,6-difluorophenyl)pyrimidine-4-carboxamide?
The canonical SMILES for N-[4-[2-(aminomethyl)pyrrolidin-1-yl]-1,2-dimethylbenzimidazol-5-yl]-2-(2,6-difluorophenyl)pyrimidine-4-carboxamide is Cc1nc2c(N3CCCC3CN)c(NC(=O)c3ccnc(-c4c(F)cccc4F)n3)ccc2n1C.
What is the InChIKey of N-[4-[2-(aminomethyl)pyrrolidin-1-yl]-1,2-dimethylbenzimidazol-5-yl]-2-(2,6-difluorophenyl)pyrimidine-4-carboxamide?
The InChIKey is ZVTBGGWTFMQPKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F2N7O/c1-14-30-22-20(33(14)2)9-8-18(23(22)34-12-4-5-15(34)13-28)32-25(35)19-10-11-29-24(31-19)21-16(26)6-3-7-17(21)27/h3,6-11,15H,4-5,12-13,28H2,1-2H3,(H,32,35).
What are the key properties of N-[4-[2-(aminomethyl)pyrrolidin-1-yl]-1,2-dimethylbenzimidazol-5-yl]-2-(2,6-difluorophenyl)pyrimidine-4-carboxamide?
N-[4-[2-(aminomethyl)pyrrolidin-1-yl]-1,2-dimethylbenzimidazol-5-yl]-2-(2,6-difluorophenyl)pyrimidine-4-carboxamide has a molecular weight of 477.52 g/mol, XLogP of 3.80, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(aminomethyl)pyrrolidin-1-yl]-1,2-dimethylbenzimidazol-5-yl]-2-(2,6-difluorophenyl)pyrimidine-4-carboxamide is sourced from PubChem (CID 139581589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).