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

C23H29N5O4 — CID 175603860

IUPAC4-[[(8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl)amino]methyl]-3-methoxybenzoic acid
SMILESCCC1C(=O)N(C)c2cnc(NCc3ccc(C(=O)O)cc3OC)nc2N1C1CCCC1
InChIInChI=1S/C23H29N5O4/c1-4-17-21(29)27(2)18-13-25-23(26-20(18)28(17)16-7-5-6-8-16)24-12-15-10-9-14(22(30)31)11-19(15)32-3/h9-11,13,16-17H,4-8,12H2,1-3H3,(H,30,31)(H,24,25,26)
InChIKeyFNMLUWRHDMVPJC-UHFFFAOYSA-N
MW439.52 g/mol
LogP3.30
Rot. Bonds7

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

4-[[(8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl)amino]methyl]-3-methoxybenzoic acid (PubChem CID 175603860) has the molecular formula C23H29N5O4 and a molecular weight of 439.52 g/mol. Its IUPAC name is 4-[[(8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl)amino]methyl]-3-methoxybenzoic acid.

Molecular Properties

Compound Name4-[[(8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl)amino]methyl]-3-methoxybenzoic acid
PubChem CID175603860
Molecular FormulaC23H29N5O4
Molecular Weight439.52 g/mol
Exact Mass439.22
IUPAC Name4-[[(8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl)amino]methyl]-3-methoxybenzoic acid
SMILESCCC1C(=O)N(C)c2cnc(NCc3ccc(C(=O)O)cc3OC)nc2N1C1CCCC1
InChIInChI=1S/C23H29N5O4/c1-4-17-21(29)27(2)18-13-25-23(26-20(18)28(17)16-7-5-6-8-16)24-12-15-10-9-14(22(30)31)11-19(15)32-3/h9-11,13,16-17H,4-8,12H2,1-3H3,(H,30,31)(H,24,25,26)
InChIKeyFNMLUWRHDMVPJC-UHFFFAOYSA-N
XLogP3.30
TPSA107.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

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-[[(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-(4-fluoro-2-methoxyanilino)-5-methyl-7H-pteridin-6-one
CID 171081446
4-[(8-cyclohexyl-5,7-dimethyl-6-oxo-7H-pteridin-2-yl)amino]-3-methoxybenzoic acid
CID 20761845
(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
(2S)-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]-5,5-dimethylhexanoic acid
CID 66670507
(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
lithium;azanide;carbanide;4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxy-N-piperidin-1-id-4-ylbenzamide
CID 155697934
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]-3-methoxy-N-(3-piperidin-4-yloxycyclobutyl)benzamide
CID 171081717
8-cyclopentyl-7-ethyl-2-(2-methoxy-4-propan-2-ylanilino)-5-methyl-7H-pteridin-6-one
CID 171081017
methyl 4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-2-fluoro-5-methoxybenzoate
CID 178015453

Frequently Asked Questions

What is the IUPAC name of 4-[[(8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl)amino]methyl]-3-methoxybenzoic acid?
The IUPAC name of 4-[[(8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl)amino]methyl]-3-methoxybenzoic acid (CID 175603860) is 4-[[(8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl)amino]methyl]-3-methoxybenzoic acid.
What is the SMILES notation for 4-[[(8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl)amino]methyl]-3-methoxybenzoic acid?
The canonical SMILES for 4-[[(8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl)amino]methyl]-3-methoxybenzoic acid is CCC1C(=O)N(C)c2cnc(NCc3ccc(C(=O)O)cc3OC)nc2N1C1CCCC1.
What is the InChIKey of 4-[[(8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl)amino]methyl]-3-methoxybenzoic acid?
The InChIKey is FNMLUWRHDMVPJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O4/c1-4-17-21(29)27(2)18-13-25-23(26-20(18)28(17)16-7-5-6-8-16)24-12-15-10-9-14(22(30)31)11-19(15)32-3/h9-11,13,16-17H,4-8,12H2,1-3H3,(H,30,31)(H,24,25,26).
What are the key properties of 4-[[(8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl)amino]methyl]-3-methoxybenzoic acid?
4-[[(8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl)amino]methyl]-3-methoxybenzoic acid has a molecular weight of 439.52 g/mol, XLogP of 3.30, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl)amino]methyl]-3-methoxybenzoic acid is sourced from PubChem (CID 175603860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).