6-(6-amino-5-cyanopyrimidin-4-yl)-1-(5,8-difluoroquinolin-4-yl)-2-methylbenzimidazole-4-carboxamide

C23H14F2N8O — CID 134381201

IUPAC6-(6-amino-5-cyanopyrimidin-4-yl)-1-(5,8-difluoroquinolin-4-yl)-2-methylbenzimidazole-4-carboxamide
SMILESCc1nc2c(C(N)=O)cc(-c3ncnc(N)c3C#N)cc2n1-c1ccnc2c(F)ccc(F)c12
InChIInChI=1S/C23H14F2N8O/c1-10-32-20-12(23(28)34)6-11(19-13(8-26)22(27)31-9-30-19)7-17(20)33(10)16-4-5-29-21-15(25)3-2-14(24)18(16)21/h2-7,9H,1H3,(H2,28,34)(H2,27,30,31)
InChIKeyAJHYSCFWTMNADL-UHFFFAOYSA-N
MW456.42 g/mol
LogP3.17
Rot. Bonds3

About 6-(6-amino-5-cyanopyrimidin-4-yl)-1-(5,8-difluoroquinolin-4-yl)-2-methylbenzimidazole-4-carboxamide

6-(6-amino-5-cyanopyrimidin-4-yl)-1-(5,8-difluoroquinolin-4-yl)-2-methylbenzimidazole-4-carboxamide (PubChem CID 134381201) has the molecular formula C23H14F2N8O and a molecular weight of 456.42 g/mol. Its IUPAC name is 6-(6-amino-5-cyanopyrimidin-4-yl)-1-(5,8-difluoroquinolin-4-yl)-2-methylbenzimidazole-4-carboxamide.

Molecular Properties

Compound Name6-(6-amino-5-cyanopyrimidin-4-yl)-1-(5,8-difluoroquinolin-4-yl)-2-methylbenzimidazole-4-carboxamide
PubChem CID134381201
Molecular FormulaC23H14F2N8O
Molecular Weight456.42 g/mol
Exact Mass456.13
IUPAC Name6-(6-amino-5-cyanopyrimidin-4-yl)-1-(5,8-difluoroquinolin-4-yl)-2-methylbenzimidazole-4-carboxamide
SMILESCc1nc2c(C(N)=O)cc(-c3ncnc(N)c3C#N)cc2n1-c1ccnc2c(F)ccc(F)c12
InChIInChI=1S/C23H14F2N8O/c1-10-32-20-12(23(28)34)6-11(19-13(8-26)22(27)31-9-30-19)7-17(20)33(10)16-4-5-29-21-15(25)3-2-14(24)18(16)21/h2-7,9H,1H3,(H2,28,34)(H2,27,30,31)
InChIKeyAJHYSCFWTMNADL-UHFFFAOYSA-N
XLogP3.17
TPSA149.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.42
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 6-(6-amino-5-cyanopyrimidin-4-yl)-1-(5,8-difluoroquinolin-4-yl)-2-methylbenzimidazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-(6-amino-5-cyanopyrimidin-4-yl)-1-(5,8-difluoroquinolin-4-yl)-2-methylbenzimidazole-4-carboxamide?
The IUPAC name of 6-(6-amino-5-cyanopyrimidin-4-yl)-1-(5,8-difluoroquinolin-4-yl)-2-methylbenzimidazole-4-carboxamide (CID 134381201) is 6-(6-amino-5-cyanopyrimidin-4-yl)-1-(5,8-difluoroquinolin-4-yl)-2-methylbenzimidazole-4-carboxamide.
What is the SMILES notation for 6-(6-amino-5-cyanopyrimidin-4-yl)-1-(5,8-difluoroquinolin-4-yl)-2-methylbenzimidazole-4-carboxamide?
The canonical SMILES for 6-(6-amino-5-cyanopyrimidin-4-yl)-1-(5,8-difluoroquinolin-4-yl)-2-methylbenzimidazole-4-carboxamide is Cc1nc2c(C(N)=O)cc(-c3ncnc(N)c3C#N)cc2n1-c1ccnc2c(F)ccc(F)c12.
What is the InChIKey of 6-(6-amino-5-cyanopyrimidin-4-yl)-1-(5,8-difluoroquinolin-4-yl)-2-methylbenzimidazole-4-carboxamide?
The InChIKey is AJHYSCFWTMNADL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14F2N8O/c1-10-32-20-12(23(28)34)6-11(19-13(8-26)22(27)31-9-30-19)7-17(20)33(10)16-4-5-29-21-15(25)3-2-14(24)18(16)21/h2-7,9H,1H3,(H2,28,34)(H2,27,30,31).
What are the key properties of 6-(6-amino-5-cyanopyrimidin-4-yl)-1-(5,8-difluoroquinolin-4-yl)-2-methylbenzimidazole-4-carboxamide?
6-(6-amino-5-cyanopyrimidin-4-yl)-1-(5,8-difluoroquinolin-4-yl)-2-methylbenzimidazole-4-carboxamide has a molecular weight of 456.42 g/mol, XLogP of 3.17, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(6-amino-5-cyanopyrimidin-4-yl)-1-(5,8-difluoroquinolin-4-yl)-2-methylbenzimidazole-4-carboxamide is sourced from PubChem (CID 134381201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).