5-chloro-N-[4-[[3-[4-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-7-yl]-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]-2-methylpyridine-3-carboxamide

C37H37ClN8O4 — CID 146172500

IUPAC5-chloro-N-[4-[[3-[4-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-7-yl]-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]-2-methylpyridine-3-carboxamide
SMILESCOc1ccc(CNc2ncnc3cc(-n4c(=O)n(CC5CCC(NC(=O)c6cc(Cl)cnc6C)CC5)c5ccccc54)cnc23)c(OC)c1
InChIInChI=1S/C37H37ClN8O4/c1-22-29(14-25(38)18-39-22)36(47)44-26-11-8-23(9-12-26)20-45-31-6-4-5-7-32(31)46(37(45)48)27-15-30-34(40-19-27)35(43-21-42-30)41-17-24-10-13-28(49-2)16-33(24)50-3/h4-7,10,13-16,18-19,21,23,26H,8-9,11-12,17,20H2,1-3H3,(H,44,47)(H,41,42,43)
InChIKeyNOFCSVHTOZYXBC-UHFFFAOYSA-N
MW693.21 g/mol
LogP6.11
Rot. Bonds10

About 5-chloro-N-[4-[[3-[4-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-7-yl]-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]-2-methylpyridine-3-carboxamide

5-chloro-N-[4-[[3-[4-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-7-yl]-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]-2-methylpyridine-3-carboxamide (PubChem CID 146172500) has the molecular formula C37H37ClN8O4 and a molecular weight of 693.21 g/mol. Its IUPAC name is 5-chloro-N-[4-[[3-[4-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-7-yl]-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]-2-methylpyridine-3-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[4-[[3-[4-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-7-yl]-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]-2-methylpyridine-3-carboxamide
PubChem CID146172500
Molecular FormulaC37H37ClN8O4
Molecular Weight693.21 g/mol
Exact Mass692.26
IUPAC Name5-chloro-N-[4-[[3-[4-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-7-yl]-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]-2-methylpyridine-3-carboxamide
SMILESCOc1ccc(CNc2ncnc3cc(-n4c(=O)n(CC5CCC(NC(=O)c6cc(Cl)cnc6C)CC5)c5ccccc54)cnc23)c(OC)c1
InChIInChI=1S/C37H37ClN8O4/c1-22-29(14-25(38)18-39-22)36(47)44-26-11-8-23(9-12-26)20-45-31-6-4-5-7-32(31)46(37(45)48)27-15-30-34(40-19-27)35(43-21-42-30)41-17-24-10-13-28(49-2)16-33(24)50-3/h4-7,10,13-16,18-19,21,23,26H,8-9,11-12,17,20H2,1-3H3,(H,44,47)(H,41,42,43)
InChIKeyNOFCSVHTOZYXBC-UHFFFAOYSA-N
XLogP6.11
TPSA138.08 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500693.21
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 5-chloro-N-[4-[[3-[4-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-7-yl]-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]-2-methylpyridine-3-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 5-chloro-N-[4-[[3-[4-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-7-yl]-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]-2-methylpyridine-3-carboxamide?
The IUPAC name of 5-chloro-N-[4-[[3-[4-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-7-yl]-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]-2-methylpyridine-3-carboxamide (CID 146172500) is 5-chloro-N-[4-[[3-[4-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-7-yl]-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]-2-methylpyridine-3-carboxamide.
What is the SMILES notation for 5-chloro-N-[4-[[3-[4-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-7-yl]-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]-2-methylpyridine-3-carboxamide?
The canonical SMILES for 5-chloro-N-[4-[[3-[4-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-7-yl]-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]-2-methylpyridine-3-carboxamide is COc1ccc(CNc2ncnc3cc(-n4c(=O)n(CC5CCC(NC(=O)c6cc(Cl)cnc6C)CC5)c5ccccc54)cnc23)c(OC)c1.
What is the InChIKey of 5-chloro-N-[4-[[3-[4-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-7-yl]-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]-2-methylpyridine-3-carboxamide?
The InChIKey is NOFCSVHTOZYXBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37ClN8O4/c1-22-29(14-25(38)18-39-22)36(47)44-26-11-8-23(9-12-26)20-45-31-6-4-5-7-32(31)46(37(45)48)27-15-30-34(40-19-27)35(43-21-42-30)41-17-24-10-13-28(49-2)16-33(24)50-3/h4-7,10,13-16,18-19,21,23,26H,8-9,11-12,17,20H2,1-3H3,(H,44,47)(H,41,42,43).
What are the key properties of 5-chloro-N-[4-[[3-[4-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-7-yl]-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]-2-methylpyridine-3-carboxamide?
5-chloro-N-[4-[[3-[4-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-7-yl]-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]-2-methylpyridine-3-carboxamide has a molecular weight of 693.21 g/mol, XLogP of 6.11, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[4-[[3-[4-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-7-yl]-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]-2-methylpyridine-3-carboxamide is sourced from PubChem (CID 146172500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).