2-[4-[[(7R)-8-cyclopentyl-5,7-dimethyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxyphenyl]-1H-benzimidazole-4-carboxamide

C28H30N8O3 — CID 166633151

IUPAC2-[4-[[(7R)-8-cyclopentyl-5,7-dimethyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxyphenyl]-1H-benzimidazole-4-carboxamide
SMILESCOc1cc(-c2nc3c(C(N)=O)cccc3[nH]2)ccc1Nc1ncc2c(n1)N(C1CCCC1)[C@H](C)C(=O)N2C
InChIInChI=1S/C28H30N8O3/c1-15-27(38)35(2)21-14-30-28(34-26(21)36(15)17-7-4-5-8-17)32-19-12-11-16(13-22(19)39-3)25-31-20-10-6-9-18(24(29)37)23(20)33-25/h6,9-15,17H,4-5,7-8H2,1-3H3,(H2,29,37)(H,31,33)(H,30,32,34)/t15-/m1/s1
InChIKeyAHLUXFFYVNFYEN-OAHLLOKOSA-N
MW526.60 g/mol
LogP3.98
Rot. Bonds6

About 2-[4-[[(7R)-8-cyclopentyl-5,7-dimethyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxyphenyl]-1H-benzimidazole-4-carboxamide

2-[4-[[(7R)-8-cyclopentyl-5,7-dimethyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxyphenyl]-1H-benzimidazole-4-carboxamide (PubChem CID 166633151) has the molecular formula C28H30N8O3 and a molecular weight of 526.60 g/mol. Its IUPAC name is 2-[4-[[(7R)-8-cyclopentyl-5,7-dimethyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxyphenyl]-1H-benzimidazole-4-carboxamide.

Molecular Properties

Compound Name2-[4-[[(7R)-8-cyclopentyl-5,7-dimethyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxyphenyl]-1H-benzimidazole-4-carboxamide
PubChem CID166633151
Molecular FormulaC28H30N8O3
Molecular Weight526.60 g/mol
Exact Mass526.24
IUPAC Name2-[4-[[(7R)-8-cyclopentyl-5,7-dimethyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxyphenyl]-1H-benzimidazole-4-carboxamide
SMILESCOc1cc(-c2nc3c(C(N)=O)cccc3[nH]2)ccc1Nc1ncc2c(n1)N(C1CCCC1)[C@H](C)C(=O)N2C
InChIInChI=1S/C28H30N8O3/c1-15-27(38)35(2)21-14-30-28(34-26(21)36(15)17-7-4-5-8-17)32-19-12-11-16(13-22(19)39-3)25-31-20-10-6-9-18(24(29)37)23(20)33-25/h6,9-15,17H,4-5,7-8H2,1-3H3,(H2,29,37)(H,31,33)(H,30,32,34)/t15-/m1/s1
InChIKeyAHLUXFFYVNFYEN-OAHLLOKOSA-N
XLogP3.98
TPSA142.36 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.60
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[4-[[(7R)-8-cyclopentyl-5,7-dimethyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxyphenyl]-1H-benzimidazole-4-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

4-[(8-cyclohexyl-5,7-dimethyl-6-oxo-7H-pteridin-2-yl)amino]-3-methoxybenzoic acid
CID 20761845
5-[[(7R)-8-cyclopentyl-5,7-dimethyl-6-oxo-7H-pteridin-2-yl]amino]-4-methoxypyridine-2-carboxylic acid
CID 178015512
2-[(8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl)amino]-3-methoxybenzamide
CID 171618457
ethyl 5-[4-[(8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl)amino]-3-methoxyphenyl]-1,3,4-oxadiazole-2-carboxylate
CID 175603854
4-[[(3S,7R)-2-cyclopentyl-9-methyl-8-oxo-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),10,12-trien-13-yl]amino]-3-methoxy-N-methylbenzamide
CID 68992962
4-[(9-cyclopentyl-5,7,8-trimethyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxybenzoic acid
CID 68739870
4-[(2-cyclopentyl-9-methyl-8-oxo-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),10,12-trien-13-yl)amino]-N-(2-hydroxyethyl)-3-methoxybenzamide
CID 66746048
8-cyclopentyl-7-ethyl-2-(2-methoxy-4-propan-2-ylanilino)-5-methyl-7H-pteridin-6-one
CID 171081017
8-cyclopentyl-7-ethyl-2-(4-fluoro-2-methoxyanilino)-5-methyl-7H-pteridin-6-one
CID 171081446
(7R)-2-[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl)-2-methoxyanilino]-8-cyclopentyl-7-ethyl-5-methyl-7H-pteridin-6-one
CID 171081944
4-[[(8R)-9-cyclopentyl-5,8-dimethyl-6-methylidene-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl]amino]-3-methoxy-N-methylbenzamide
CID 89113170
(7R)-2-(4-butan-2-yl-2-methoxyanilino)-8-cyclopentyl-7-ethyl-5-methyl-7H-pteridin-6-one
CID 171081046

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(7R)-8-cyclopentyl-5,7-dimethyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxyphenyl]-1H-benzimidazole-4-carboxamide?
The IUPAC name of 2-[4-[[(7R)-8-cyclopentyl-5,7-dimethyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxyphenyl]-1H-benzimidazole-4-carboxamide (CID 166633151) is 2-[4-[[(7R)-8-cyclopentyl-5,7-dimethyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxyphenyl]-1H-benzimidazole-4-carboxamide.
What is the SMILES notation for 2-[4-[[(7R)-8-cyclopentyl-5,7-dimethyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxyphenyl]-1H-benzimidazole-4-carboxamide?
The canonical SMILES for 2-[4-[[(7R)-8-cyclopentyl-5,7-dimethyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxyphenyl]-1H-benzimidazole-4-carboxamide is COc1cc(-c2nc3c(C(N)=O)cccc3[nH]2)ccc1Nc1ncc2c(n1)N(C1CCCC1)[C@H](C)C(=O)N2C.
What is the InChIKey of 2-[4-[[(7R)-8-cyclopentyl-5,7-dimethyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxyphenyl]-1H-benzimidazole-4-carboxamide?
The InChIKey is AHLUXFFYVNFYEN-OAHLLOKOSA-N. The full InChI is InChI=1S/C28H30N8O3/c1-15-27(38)35(2)21-14-30-28(34-26(21)36(15)17-7-4-5-8-17)32-19-12-11-16(13-22(19)39-3)25-31-20-10-6-9-18(24(29)37)23(20)33-25/h6,9-15,17H,4-5,7-8H2,1-3H3,(H2,29,37)(H,31,33)(H,30,32,34)/t15-/m1/s1.
What are the key properties of 2-[4-[[(7R)-8-cyclopentyl-5,7-dimethyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxyphenyl]-1H-benzimidazole-4-carboxamide?
2-[4-[[(7R)-8-cyclopentyl-5,7-dimethyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxyphenyl]-1H-benzimidazole-4-carboxamide has a molecular weight of 526.60 g/mol, XLogP of 3.98, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(7R)-8-cyclopentyl-5,7-dimethyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxyphenyl]-1H-benzimidazole-4-carboxamide is sourced from PubChem (CID 166633151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).