3-chloro-4-[(8-cyclopentyl-5-methyl-7-methylidene-6-oxopteridin-2-yl)amino]benzoic acid

C20H20ClN5O3 — CID 147846816

IUPAC3-chloro-4-[(8-cyclopentyl-5-methyl-7-methylidene-6-oxopteridin-2-yl)amino]benzoic acid
SMILESC=C1C(=O)N(C)c2cnc(Nc3ccc(C(=O)O)cc3Cl)nc2N1C1CCCC1
InChIInChI=1S/C20H20ClN5O3/c1-11-18(27)25(2)16-10-22-20(24-17(16)26(11)13-5-3-4-6-13)23-15-8-7-12(19(28)29)9-14(15)21/h7-10,13H,1,3-6H2,2H3,(H,28,29)(H,22,23,24)
InChIKeyHUBBIQUTNNVSOF-UHFFFAOYSA-N
MW413.87 g/mol
LogP3.81
Rot. Bonds4

About 3-chloro-4-[(8-cyclopentyl-5-methyl-7-methylidene-6-oxopteridin-2-yl)amino]benzoic acid

3-chloro-4-[(8-cyclopentyl-5-methyl-7-methylidene-6-oxopteridin-2-yl)amino]benzoic acid (PubChem CID 147846816) has the molecular formula C20H20ClN5O3 and a molecular weight of 413.87 g/mol. Its IUPAC name is 3-chloro-4-[(8-cyclopentyl-5-methyl-7-methylidene-6-oxopteridin-2-yl)amino]benzoic acid.

Molecular Properties

Compound Name3-chloro-4-[(8-cyclopentyl-5-methyl-7-methylidene-6-oxopteridin-2-yl)amino]benzoic acid
PubChem CID147846816
Molecular FormulaC20H20ClN5O3
Molecular Weight413.87 g/mol
Exact Mass413.13
IUPAC Name3-chloro-4-[(8-cyclopentyl-5-methyl-7-methylidene-6-oxopteridin-2-yl)amino]benzoic acid
SMILESC=C1C(=O)N(C)c2cnc(Nc3ccc(C(=O)O)cc3Cl)nc2N1C1CCCC1
InChIInChI=1S/C20H20ClN5O3/c1-11-18(27)25(2)16-10-22-20(24-17(16)26(11)13-5-3-4-6-13)23-15-8-7-12(19(28)29)9-14(15)21/h7-10,13H,1,3-6H2,2H3,(H,28,29)(H,22,23,24)
InChIKeyHUBBIQUTNNVSOF-UHFFFAOYSA-N
XLogP3.81
TPSA98.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.87
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-chloro-4-[(8-cyclopentyl-5-methyl-7-methylidene-6-oxopteridin-2-yl)amino]benzoic acid with MolForge

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Related Compounds

3-chloro-4-[[(7R)-8-cyclopentyl-5,7-dimethyl-6-oxo-7H-pteridin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
CID 11466391
3-chloro-4-[(9-cyclopentyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 68683728
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-[[(7S)-9-cyclohexyl-7-ethenyl-7-fluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]-3-methoxybenzoic acid
CID 67117857
N-cyclohexyl-4-[(9-cyclopentyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxybenzamide
CID 25004621
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-[(9-cyclopentyl-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]benzoic acid
CID 58153936
4-[(9-cyclopentyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-fluoro-N-(1-methylpiperidin-4-yl)benzamide
CID 58154170
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
4-[(9-cyclopentyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxybenzohydrazide
CID 163410586

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(8-cyclopentyl-5-methyl-7-methylidene-6-oxopteridin-2-yl)amino]benzoic acid?
The IUPAC name of 3-chloro-4-[(8-cyclopentyl-5-methyl-7-methylidene-6-oxopteridin-2-yl)amino]benzoic acid (CID 147846816) is 3-chloro-4-[(8-cyclopentyl-5-methyl-7-methylidene-6-oxopteridin-2-yl)amino]benzoic acid.
What is the SMILES notation for 3-chloro-4-[(8-cyclopentyl-5-methyl-7-methylidene-6-oxopteridin-2-yl)amino]benzoic acid?
The canonical SMILES for 3-chloro-4-[(8-cyclopentyl-5-methyl-7-methylidene-6-oxopteridin-2-yl)amino]benzoic acid is C=C1C(=O)N(C)c2cnc(Nc3ccc(C(=O)O)cc3Cl)nc2N1C1CCCC1.
What is the InChIKey of 3-chloro-4-[(8-cyclopentyl-5-methyl-7-methylidene-6-oxopteridin-2-yl)amino]benzoic acid?
The InChIKey is HUBBIQUTNNVSOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN5O3/c1-11-18(27)25(2)16-10-22-20(24-17(16)26(11)13-5-3-4-6-13)23-15-8-7-12(19(28)29)9-14(15)21/h7-10,13H,1,3-6H2,2H3,(H,28,29)(H,22,23,24).
What are the key properties of 3-chloro-4-[(8-cyclopentyl-5-methyl-7-methylidene-6-oxopteridin-2-yl)amino]benzoic acid?
3-chloro-4-[(8-cyclopentyl-5-methyl-7-methylidene-6-oxopteridin-2-yl)amino]benzoic acid has a molecular weight of 413.87 g/mol, XLogP of 3.81, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(8-cyclopentyl-5-methyl-7-methylidene-6-oxopteridin-2-yl)amino]benzoic acid is sourced from PubChem (CID 147846816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).