4-[(8-cyclohexyl-5,7-dimethyl-6-oxo-7H-pteridin-2-yl)amino]-3-methoxybenzoic acid

C22H27N5O4 — CID 20761845

IUPAC4-[(8-cyclohexyl-5,7-dimethyl-6-oxo-7H-pteridin-2-yl)amino]-3-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)ccc1Nc1ncc2c(n1)N(C1CCCCC1)C(C)C(=O)N2C
InChIInChI=1S/C22H27N5O4/c1-13-20(28)26(2)17-12-23-22(25-19(17)27(13)15-7-5-4-6-8-15)24-16-10-9-14(21(29)30)11-18(16)31-3/h9-13,15H,4-8H2,1-3H3,(H,29,30)(H,23,24,25)
InChIKeyJVUIXEJVLNDUEN-UHFFFAOYSA-N
MW425.49 g/mol
LogP3.43
Rot. Bonds5

About 4-[(8-cyclohexyl-5,7-dimethyl-6-oxo-7H-pteridin-2-yl)amino]-3-methoxybenzoic acid

4-[(8-cyclohexyl-5,7-dimethyl-6-oxo-7H-pteridin-2-yl)amino]-3-methoxybenzoic acid (PubChem CID 20761845) has the molecular formula C22H27N5O4 and a molecular weight of 425.49 g/mol. Its IUPAC name is 4-[(8-cyclohexyl-5,7-dimethyl-6-oxo-7H-pteridin-2-yl)amino]-3-methoxybenzoic acid.

Molecular Properties

Compound Name4-[(8-cyclohexyl-5,7-dimethyl-6-oxo-7H-pteridin-2-yl)amino]-3-methoxybenzoic acid
PubChem CID20761845
Molecular FormulaC22H27N5O4
Molecular Weight425.49 g/mol
Exact Mass425.21
IUPAC Name4-[(8-cyclohexyl-5,7-dimethyl-6-oxo-7H-pteridin-2-yl)amino]-3-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)ccc1Nc1ncc2c(n1)N(C1CCCCC1)C(C)C(=O)N2C
InChIInChI=1S/C22H27N5O4/c1-13-20(28)26(2)17-12-23-22(25-19(17)27(13)15-7-5-4-6-8-15)24-16-10-9-14(21(29)30)11-18(16)31-3/h9-13,15H,4-8H2,1-3H3,(H,29,30)(H,23,24,25)
InChIKeyJVUIXEJVLNDUEN-UHFFFAOYSA-N
XLogP3.43
TPSA107.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[(8-cyclohexyl-5,7-dimethyl-6-oxo-7H-pteridin-2-yl)amino]-3-methoxybenzoic acid with MolForge

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Launch Full Analysis

Related Compounds

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
5-[[(7R)-8-cyclopentyl-5,7-dimethyl-6-oxo-7H-pteridin-2-yl]amino]-4-methoxypyridine-2-carboxylic acid
CID 178015512
4-[[(7R)-8-cyclopentyl-5,7-dimethyl-6-oxo-7H-pteridin-2-yl]amino]-N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-3-methoxybenzamide
CID 11549087
3-chloro-4-[[(7R)-8-cyclopentyl-5,7-dimethyl-6-oxo-7H-pteridin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
CID 11466391
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-[[(7R)-8-cyclopentyl-5,7-diethyl-6,7-dihydropteridin-2-yl]amino]-3-methoxybenzoic acid
CID 58009762
(3R)-6-(4-acetyl-2-methoxyanilino)-4-cyclopentyl-1,3-dimethyl-3H-pyrido[2,3-b]pyrazin-2-one
CID 121424054
4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-[1-(2-hydroxyethyl)piperidin-4-yl]-3-methoxybenzamide
CID 59139944
2-[4-[[(7R)-8-cyclopentyl-5,7-dimethyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxyphenyl]-1H-benzimidazole-4-carboxamide
CID 166633151
4-[[(7S)-9-cyclopentyl-5,7-dimethyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 25015396
4-[(9-cyclopentyl-5,7-dimethyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 24936043
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

Frequently Asked Questions

What is the IUPAC name of 4-[(8-cyclohexyl-5,7-dimethyl-6-oxo-7H-pteridin-2-yl)amino]-3-methoxybenzoic acid?
The IUPAC name of 4-[(8-cyclohexyl-5,7-dimethyl-6-oxo-7H-pteridin-2-yl)amino]-3-methoxybenzoic acid (CID 20761845) is 4-[(8-cyclohexyl-5,7-dimethyl-6-oxo-7H-pteridin-2-yl)amino]-3-methoxybenzoic acid.
What is the SMILES notation for 4-[(8-cyclohexyl-5,7-dimethyl-6-oxo-7H-pteridin-2-yl)amino]-3-methoxybenzoic acid?
The canonical SMILES for 4-[(8-cyclohexyl-5,7-dimethyl-6-oxo-7H-pteridin-2-yl)amino]-3-methoxybenzoic acid is COc1cc(C(=O)O)ccc1Nc1ncc2c(n1)N(C1CCCCC1)C(C)C(=O)N2C.
What is the InChIKey of 4-[(8-cyclohexyl-5,7-dimethyl-6-oxo-7H-pteridin-2-yl)amino]-3-methoxybenzoic acid?
The InChIKey is JVUIXEJVLNDUEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O4/c1-13-20(28)26(2)17-12-23-22(25-19(17)27(13)15-7-5-4-6-8-15)24-16-10-9-14(21(29)30)11-18(16)31-3/h9-13,15H,4-8H2,1-3H3,(H,29,30)(H,23,24,25).
What are the key properties of 4-[(8-cyclohexyl-5,7-dimethyl-6-oxo-7H-pteridin-2-yl)amino]-3-methoxybenzoic acid?
4-[(8-cyclohexyl-5,7-dimethyl-6-oxo-7H-pteridin-2-yl)amino]-3-methoxybenzoic acid has a molecular weight of 425.49 g/mol, XLogP of 3.43, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(8-cyclohexyl-5,7-dimethyl-6-oxo-7H-pteridin-2-yl)amino]-3-methoxybenzoic acid is sourced from PubChem (CID 20761845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).