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

C23H23N5O4 — CID 59989659

IUPAC4-[[(7R)-7-ethyl-5-methyl-6-oxo-8-phenyl-7H-pteridin-2-yl]amino]-3-methoxybenzoic acid
SMILESCC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)O)cc3OC)nc2N1c1ccccc1
InChIInChI=1S/C23H23N5O4/c1-4-17-21(29)27(2)18-13-24-23(26-20(18)28(17)15-8-6-5-7-9-15)25-16-11-10-14(22(30)31)12-19(16)32-3/h5-13,17H,4H2,1-3H3,(H,30,31)(H,24,25,26)/t17-/m1/s1
InChIKeyNXXPRTVUCJUDRU-QGZVFWFLSA-N
MW433.47 g/mol
LogP3.82
Rot. Bonds6

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

4-[[(7R)-7-ethyl-5-methyl-6-oxo-8-phenyl-7H-pteridin-2-yl]amino]-3-methoxybenzoic acid (PubChem CID 59989659) has the molecular formula C23H23N5O4 and a molecular weight of 433.47 g/mol. Its IUPAC name is 4-[[(7R)-7-ethyl-5-methyl-6-oxo-8-phenyl-7H-pteridin-2-yl]amino]-3-methoxybenzoic acid.

Molecular Properties

Compound Name4-[[(7R)-7-ethyl-5-methyl-6-oxo-8-phenyl-7H-pteridin-2-yl]amino]-3-methoxybenzoic acid
PubChem CID59989659
Molecular FormulaC23H23N5O4
Molecular Weight433.47 g/mol
Exact Mass433.18
IUPAC Name4-[[(7R)-7-ethyl-5-methyl-6-oxo-8-phenyl-7H-pteridin-2-yl]amino]-3-methoxybenzoic acid
SMILESCC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)O)cc3OC)nc2N1c1ccccc1
InChIInChI=1S/C23H23N5O4/c1-4-17-21(29)27(2)18-13-24-23(26-20(18)28(17)15-8-6-5-7-9-15)25-16-11-10-14(22(30)31)12-19(16)32-3/h5-13,17H,4H2,1-3H3,(H,30,31)(H,24,25,26)/t17-/m1/s1
InChIKeyNXXPRTVUCJUDRU-QGZVFWFLSA-N
XLogP3.82
TPSA107.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.47
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

4-[(7-ethyl-5-methyl-6-oxo-8-pentan-3-yl-7H-pteridin-2-yl)amino]-3-methoxybenzoic acid
CID 143660516
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
7-ethyl-2-[2-methoxy-4-(4-methylpiperazine-1-carbonyl)anilino]-5-methyl-8-propan-2-yl-7H-pteridin-6-one
CID 166167998
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
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
tert-butyl 4-[[4-[(8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl)amino]-3-methoxybenzoyl]amino]piperidine-1-carboxylate
CID 68970010
4-[(5,7-dimethyl-6-oxo-9-phenyl-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(4-methylpiperazin-1-yl)benzamide
CID 68866064
2-chloro-7-ethyl-5-methyl-8-phenyl-7H-pteridin-6-one
CID 58405293
(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-[[(8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl)amino]methyl]-3-methoxybenzoic acid
CID 175603860
4-[(7,7-difluoro-5-methyl-6-oxo-9-phenyl-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-(1-ethylazetidin-3-yl)-3-methoxybenzamide
CID 67117776

Frequently Asked Questions

What is the IUPAC name of 4-[[(7R)-7-ethyl-5-methyl-6-oxo-8-phenyl-7H-pteridin-2-yl]amino]-3-methoxybenzoic acid?
The IUPAC name of 4-[[(7R)-7-ethyl-5-methyl-6-oxo-8-phenyl-7H-pteridin-2-yl]amino]-3-methoxybenzoic acid (CID 59989659) is 4-[[(7R)-7-ethyl-5-methyl-6-oxo-8-phenyl-7H-pteridin-2-yl]amino]-3-methoxybenzoic acid.
What is the SMILES notation for 4-[[(7R)-7-ethyl-5-methyl-6-oxo-8-phenyl-7H-pteridin-2-yl]amino]-3-methoxybenzoic acid?
The canonical SMILES for 4-[[(7R)-7-ethyl-5-methyl-6-oxo-8-phenyl-7H-pteridin-2-yl]amino]-3-methoxybenzoic acid is CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)O)cc3OC)nc2N1c1ccccc1.
What is the InChIKey of 4-[[(7R)-7-ethyl-5-methyl-6-oxo-8-phenyl-7H-pteridin-2-yl]amino]-3-methoxybenzoic acid?
The InChIKey is NXXPRTVUCJUDRU-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H23N5O4/c1-4-17-21(29)27(2)18-13-24-23(26-20(18)28(17)15-8-6-5-7-9-15)25-16-11-10-14(22(30)31)12-19(16)32-3/h5-13,17H,4H2,1-3H3,(H,30,31)(H,24,25,26)/t17-/m1/s1.
What are the key properties of 4-[[(7R)-7-ethyl-5-methyl-6-oxo-8-phenyl-7H-pteridin-2-yl]amino]-3-methoxybenzoic acid?
4-[[(7R)-7-ethyl-5-methyl-6-oxo-8-phenyl-7H-pteridin-2-yl]amino]-3-methoxybenzoic acid has a molecular weight of 433.47 g/mol, XLogP of 3.82, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(7R)-7-ethyl-5-methyl-6-oxo-8-phenyl-7H-pteridin-2-yl]amino]-3-methoxybenzoic acid is sourced from PubChem (CID 59989659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).