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

C26H28FN7O2 — CID 139581504

IUPACN-[4-[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-1,2-dimethylbenzimidazol-5-yl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide
SMILESCOc1cccc(F)c1-c1nccc(C(=O)Nc2ccc3c(nc(C)n3C)c2N2CCC[C@@H]2CN)n1
InChIInChI=1S/C26H28FN7O2/c1-15-30-23-20(33(15)2)10-9-18(24(23)34-13-5-6-16(34)14-28)32-26(35)19-11-12-29-25(31-19)22-17(27)7-4-8-21(22)36-3/h4,7-12,16H,5-6,13-14,28H2,1-3H3,(H,32,35)/t16-/m1/s1
InChIKeyNXRDSLAUGRYIGX-MRXNPFEDSA-N
MW489.56 g/mol
LogP3.67
Rot. Bonds6

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

N-[4-[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-1,2-dimethylbenzimidazol-5-yl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide (PubChem CID 139581504) has the molecular formula C26H28FN7O2 and a molecular weight of 489.56 g/mol. Its IUPAC name is N-[4-[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-1,2-dimethylbenzimidazol-5-yl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[4-[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-1,2-dimethylbenzimidazol-5-yl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide
PubChem CID139581504
Molecular FormulaC26H28FN7O2
Molecular Weight489.56 g/mol
Exact Mass489.23
IUPAC NameN-[4-[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-1,2-dimethylbenzimidazol-5-yl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide
SMILESCOc1cccc(F)c1-c1nccc(C(=O)Nc2ccc3c(nc(C)n3C)c2N2CCC[C@@H]2CN)n1
InChIInChI=1S/C26H28FN7O2/c1-15-30-23-20(33(15)2)10-9-18(24(23)34-13-5-6-16(34)14-28)32-26(35)19-11-12-29-25(31-19)22-17(27)7-4-8-21(22)36-3/h4,7-12,16H,5-6,13-14,28H2,1-3H3,(H,32,35)/t16-/m1/s1
InChIKeyNXRDSLAUGRYIGX-MRXNPFEDSA-N
XLogP3.67
TPSA111.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.56
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-1,2-dimethylbenzimidazol-5-yl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide?
The IUPAC name of N-[4-[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-1,2-dimethylbenzimidazol-5-yl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide (CID 139581504) is N-[4-[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-1,2-dimethylbenzimidazol-5-yl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide.
What is the SMILES notation for N-[4-[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-1,2-dimethylbenzimidazol-5-yl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide?
The canonical SMILES for N-[4-[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-1,2-dimethylbenzimidazol-5-yl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide is COc1cccc(F)c1-c1nccc(C(=O)Nc2ccc3c(nc(C)n3C)c2N2CCC[C@@H]2CN)n1.
What is the InChIKey of N-[4-[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-1,2-dimethylbenzimidazol-5-yl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide?
The InChIKey is NXRDSLAUGRYIGX-MRXNPFEDSA-N. The full InChI is InChI=1S/C26H28FN7O2/c1-15-30-23-20(33(15)2)10-9-18(24(23)34-13-5-6-16(34)14-28)32-26(35)19-11-12-29-25(31-19)22-17(27)7-4-8-21(22)36-3/h4,7-12,16H,5-6,13-14,28H2,1-3H3,(H,32,35)/t16-/m1/s1.
What are the key properties of N-[4-[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-1,2-dimethylbenzimidazol-5-yl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide?
N-[4-[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-1,2-dimethylbenzimidazol-5-yl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide has a molecular weight of 489.56 g/mol, XLogP of 3.67, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-1,2-dimethylbenzimidazol-5-yl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide is sourced from PubChem (CID 139581504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).