4-[(7-ethyl-5-methyl-6-oxo-8-pentan-3-yl-7H-pteridin-2-yl)amino]-3-methoxybenzoic acid

C22H29N5O4 — CID 143660516

IUPAC4-[(7-ethyl-5-methyl-6-oxo-8-pentan-3-yl-7H-pteridin-2-yl)amino]-3-methoxybenzoic acid
SMILESCCC(CC)N1c2nc(Nc3ccc(C(=O)O)cc3OC)ncc2N(C)C(=O)C1CC
InChIInChI=1S/C22H29N5O4/c1-6-14(7-2)27-16(8-3)20(28)26(4)17-12-23-22(25-19(17)27)24-15-10-9-13(21(29)30)11-18(15)31-5/h9-12,14,16H,6-8H2,1-5H3,(H,29,30)(H,23,24,25)
InChIKeyPGRWELHOUUSMPM-UHFFFAOYSA-N
MW427.51 g/mol
LogP3.68
Rot. Bonds8

About 4-[(7-ethyl-5-methyl-6-oxo-8-pentan-3-yl-7H-pteridin-2-yl)amino]-3-methoxybenzoic acid

4-[(7-ethyl-5-methyl-6-oxo-8-pentan-3-yl-7H-pteridin-2-yl)amino]-3-methoxybenzoic acid (PubChem CID 143660516) has the molecular formula C22H29N5O4 and a molecular weight of 427.51 g/mol. Its IUPAC name is 4-[(7-ethyl-5-methyl-6-oxo-8-pentan-3-yl-7H-pteridin-2-yl)amino]-3-methoxybenzoic acid.

Molecular Properties

Compound Name4-[(7-ethyl-5-methyl-6-oxo-8-pentan-3-yl-7H-pteridin-2-yl)amino]-3-methoxybenzoic acid
PubChem CID143660516
Molecular FormulaC22H29N5O4
Molecular Weight427.51 g/mol
Exact Mass427.22
IUPAC Name4-[(7-ethyl-5-methyl-6-oxo-8-pentan-3-yl-7H-pteridin-2-yl)amino]-3-methoxybenzoic acid
SMILESCCC(CC)N1c2nc(Nc3ccc(C(=O)O)cc3OC)ncc2N(C)C(=O)C1CC
InChIInChI=1S/C22H29N5O4/c1-6-14(7-2)27-16(8-3)20(28)26(4)17-12-23-22(25-19(17)27)24-15-10-9-13(21(29)30)11-18(15)31-5/h9-12,14,16H,6-8H2,1-5H3,(H,29,30)(H,23,24,25)
InChIKeyPGRWELHOUUSMPM-UHFFFAOYSA-N
XLogP3.68
TPSA107.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[(7-ethyl-5-methyl-6-oxo-8-pentan-3-yl-7H-pteridin-2-yl)amino]-3-methoxybenzoic acid with MolForge

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Related Compounds

4-[[(7R)-7-ethyl-5-methyl-6-oxo-8-phenyl-7H-pteridin-2-yl]amino]-3-methoxybenzoic acid
CID 59989659
7-ethyl-2-[2-methoxy-4-(4-methylpiperazine-1-carbonyl)anilino]-5-methyl-8-propan-2-yl-7H-pteridin-6-one
CID 166167998
4-[[(7R)-8-tert-butyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-(1-iodopiperidin-4-yl)-3-methoxybenzamide
CID 145208012
(7R)-7-ethyl-2-[4-[4-(3-hydroxypropyl)piperazin-1-yl]-2-methoxyanilino]-5-methyl-8-propan-2-yl-7H-pteridin-6-one
CID 11504228
4-[(9-butan-2-yl-5,7,8-trimethyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 163818079
4-[(8-cyclohexyl-5,7-dimethyl-6-oxo-7H-pteridin-2-yl)amino]-3-methoxybenzoic acid
CID 20761845
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
(2R)-2-amino-4-[4-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]piperidin-1-yl]butanoic acid
CID 66670410
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
8-cyclopentyl-7-ethyl-2-(2-methoxy-4-propan-2-ylanilino)-5-methyl-7H-pteridin-6-one
CID 171081017
(7R)-7-ethyl-2-[2-methoxy-4-[4-(3-morpholin-4-ylpropyl)piperazin-1-yl]anilino]-5-methyl-8-propan-2-yl-7H-pteridin-6-one
CID 11699748
(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 4-[(7-ethyl-5-methyl-6-oxo-8-pentan-3-yl-7H-pteridin-2-yl)amino]-3-methoxybenzoic acid?
The IUPAC name of 4-[(7-ethyl-5-methyl-6-oxo-8-pentan-3-yl-7H-pteridin-2-yl)amino]-3-methoxybenzoic acid (CID 143660516) is 4-[(7-ethyl-5-methyl-6-oxo-8-pentan-3-yl-7H-pteridin-2-yl)amino]-3-methoxybenzoic acid.
What is the SMILES notation for 4-[(7-ethyl-5-methyl-6-oxo-8-pentan-3-yl-7H-pteridin-2-yl)amino]-3-methoxybenzoic acid?
The canonical SMILES for 4-[(7-ethyl-5-methyl-6-oxo-8-pentan-3-yl-7H-pteridin-2-yl)amino]-3-methoxybenzoic acid is CCC(CC)N1c2nc(Nc3ccc(C(=O)O)cc3OC)ncc2N(C)C(=O)C1CC.
What is the InChIKey of 4-[(7-ethyl-5-methyl-6-oxo-8-pentan-3-yl-7H-pteridin-2-yl)amino]-3-methoxybenzoic acid?
The InChIKey is PGRWELHOUUSMPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O4/c1-6-14(7-2)27-16(8-3)20(28)26(4)17-12-23-22(25-19(17)27)24-15-10-9-13(21(29)30)11-18(15)31-5/h9-12,14,16H,6-8H2,1-5H3,(H,29,30)(H,23,24,25).
What are the key properties of 4-[(7-ethyl-5-methyl-6-oxo-8-pentan-3-yl-7H-pteridin-2-yl)amino]-3-methoxybenzoic acid?
4-[(7-ethyl-5-methyl-6-oxo-8-pentan-3-yl-7H-pteridin-2-yl)amino]-3-methoxybenzoic acid has a molecular weight of 427.51 g/mol, XLogP of 3.68, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7-ethyl-5-methyl-6-oxo-8-pentan-3-yl-7H-pteridin-2-yl)amino]-3-methoxybenzoic acid is sourced from PubChem (CID 143660516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).