1-[4-[(3-fluorophenyl)methylamino]-5-methyl-6,7,8,9-tetrahydropyrimido[5,4-b]azepin-2-yl]-2-methoxybenzimidazole-4-carboxamide

C25H26FN7O2 — CID 118239917

IUPAC1-[4-[(3-fluorophenyl)methylamino]-5-methyl-6,7,8,9-tetrahydropyrimido[5,4-b]azepin-2-yl]-2-methoxybenzimidazole-4-carboxamide
SMILESCOc1nc2c(C(N)=O)cccc2n1-c1nc2c(c(NCc3cccc(F)c3)n1)N(C)CCCC2
InChIInChI=1S/C25H26FN7O2/c1-32-12-4-3-10-18-21(32)23(28-14-15-7-5-8-16(26)13-15)31-24(29-18)33-19-11-6-9-17(22(27)34)20(19)30-25(33)35-2/h5-9,11,13H,3-4,10,12,14H2,1-2H3,(H2,27,34)(H,28,29,31)
InChIKeyPGGVVGXBUBGWKQ-UHFFFAOYSA-N
MW475.53 g/mol
LogP3.45
Rot. Bonds6

About 1-[4-[(3-fluorophenyl)methylamino]-5-methyl-6,7,8,9-tetrahydropyrimido[5,4-b]azepin-2-yl]-2-methoxybenzimidazole-4-carboxamide

1-[4-[(3-fluorophenyl)methylamino]-5-methyl-6,7,8,9-tetrahydropyrimido[5,4-b]azepin-2-yl]-2-methoxybenzimidazole-4-carboxamide (PubChem CID 118239917) has the molecular formula C25H26FN7O2 and a molecular weight of 475.53 g/mol. Its IUPAC name is 1-[4-[(3-fluorophenyl)methylamino]-5-methyl-6,7,8,9-tetrahydropyrimido[5,4-b]azepin-2-yl]-2-methoxybenzimidazole-4-carboxamide.

Molecular Properties

Compound Name1-[4-[(3-fluorophenyl)methylamino]-5-methyl-6,7,8,9-tetrahydropyrimido[5,4-b]azepin-2-yl]-2-methoxybenzimidazole-4-carboxamide
PubChem CID118239917
Molecular FormulaC25H26FN7O2
Molecular Weight475.53 g/mol
Exact Mass475.21
IUPAC Name1-[4-[(3-fluorophenyl)methylamino]-5-methyl-6,7,8,9-tetrahydropyrimido[5,4-b]azepin-2-yl]-2-methoxybenzimidazole-4-carboxamide
SMILESCOc1nc2c(C(N)=O)cccc2n1-c1nc2c(c(NCc3cccc(F)c3)n1)N(C)CCCC2
InChIInChI=1S/C25H26FN7O2/c1-32-12-4-3-10-18-21(32)23(28-14-15-7-5-8-16(26)13-15)31-24(29-18)33-19-11-6-9-17(22(27)34)20(19)30-25(33)35-2/h5-9,11,13H,3-4,10,12,14H2,1-2H3,(H2,27,34)(H,28,29,31)
InChIKeyPGGVVGXBUBGWKQ-UHFFFAOYSA-N
XLogP3.45
TPSA111.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.53
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[4-[(3-fluorophenyl)methylamino]-5-methyl-6,7,8,9-tetrahydropyrimido[5,4-b]azepin-2-yl]-2-methoxybenzimidazole-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

Related Compounds

1-[4-[(3-fluorophenyl)methylamino]-6,7-dihydrofuro[3,2-d]pyrimidin-2-yl]-2-methoxybenzimidazole-4-carboxamide
CID 122685265
1-[4-[(3-fluorophenyl)methylamino]-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-2-yl]-2-methoxybenzimidazole-4-carboxamide
CID 118240600
[3-[[[2-(4-carbamoyl-2-methoxybenzimidazol-1-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid
CID 145205902
1-[5-(dimethylamino)-4-[(3-fluorophenyl)methylamino]-6-methylpyrimidin-2-yl]-2-methoxybenzimidazole-4-carboxamide
CID 118141118
1-[5-ethoxy-4-[(3-fluorophenyl)methylamino]pyrimidin-2-yl]-2-methoxybenzimidazole-4-carboxamide
CID 118141117
2-methoxy-1-[9-methyl-4-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-2-yl]benzimidazole-4-carboxamide
CID 118239993
1-[4-(benzylamino)-6,7-dimethyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]-2-methoxybenzimidazole-4-carboxamide
CID 122685445
[3-[[[2-(4-carbamoyl-2-methoxybenzimidazol-1-yl)-5,6-dimethylpyrimidin-4-yl]amino]methyl]phenyl]boronic acid
CID 145205890
2-methoxy-1-[8-methyl-4-(thiophen-2-ylmethylamino)-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-2-yl]benzimidazole-4-carboxamide
CID 118240461
1-[4-[(3-fluorophenyl)methylamino]-5-methyl-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-2-yl]-2-methylindole-4-carbonitrile
CID 122685242
[1-[6-ethyl-5-[(3-fluorophenyl)methylamino]-1,2,4-triazin-3-yl]-2-methoxybenzimidazol-4-yl]boronic acid
CID 140755607
1-[4-(benzylamino)-6,7,8,9-tetrahydro-[1,2,4]triazino[6,1-b][1,3]oxazepin-10-ium-2-yl]-2-methoxybenzimidazole-4-carboxamide
CID 175062219

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3-fluorophenyl)methylamino]-5-methyl-6,7,8,9-tetrahydropyrimido[5,4-b]azepin-2-yl]-2-methoxybenzimidazole-4-carboxamide?
The IUPAC name of 1-[4-[(3-fluorophenyl)methylamino]-5-methyl-6,7,8,9-tetrahydropyrimido[5,4-b]azepin-2-yl]-2-methoxybenzimidazole-4-carboxamide (CID 118239917) is 1-[4-[(3-fluorophenyl)methylamino]-5-methyl-6,7,8,9-tetrahydropyrimido[5,4-b]azepin-2-yl]-2-methoxybenzimidazole-4-carboxamide.
What is the SMILES notation for 1-[4-[(3-fluorophenyl)methylamino]-5-methyl-6,7,8,9-tetrahydropyrimido[5,4-b]azepin-2-yl]-2-methoxybenzimidazole-4-carboxamide?
The canonical SMILES for 1-[4-[(3-fluorophenyl)methylamino]-5-methyl-6,7,8,9-tetrahydropyrimido[5,4-b]azepin-2-yl]-2-methoxybenzimidazole-4-carboxamide is COc1nc2c(C(N)=O)cccc2n1-c1nc2c(c(NCc3cccc(F)c3)n1)N(C)CCCC2.
What is the InChIKey of 1-[4-[(3-fluorophenyl)methylamino]-5-methyl-6,7,8,9-tetrahydropyrimido[5,4-b]azepin-2-yl]-2-methoxybenzimidazole-4-carboxamide?
The InChIKey is PGGVVGXBUBGWKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN7O2/c1-32-12-4-3-10-18-21(32)23(28-14-15-7-5-8-16(26)13-15)31-24(29-18)33-19-11-6-9-17(22(27)34)20(19)30-25(33)35-2/h5-9,11,13H,3-4,10,12,14H2,1-2H3,(H2,27,34)(H,28,29,31).
What are the key properties of 1-[4-[(3-fluorophenyl)methylamino]-5-methyl-6,7,8,9-tetrahydropyrimido[5,4-b]azepin-2-yl]-2-methoxybenzimidazole-4-carboxamide?
1-[4-[(3-fluorophenyl)methylamino]-5-methyl-6,7,8,9-tetrahydropyrimido[5,4-b]azepin-2-yl]-2-methoxybenzimidazole-4-carboxamide has a molecular weight of 475.53 g/mol, XLogP of 3.45, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3-fluorophenyl)methylamino]-5-methyl-6,7,8,9-tetrahydropyrimido[5,4-b]azepin-2-yl]-2-methoxybenzimidazole-4-carboxamide is sourced from PubChem (CID 118239917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).