4-[(8-cyclopentyl-5,6-dimethyl-7-oxopteridin-5-ium-2-yl)amino]-3-methoxybenzamide

C21H25N6O3+ — CID 58608843

IUPAC4-[(8-cyclopentyl-5,6-dimethyl-7-oxopteridin-5-ium-2-yl)amino]-3-methoxybenzamide
SMILESCOc1cc(C(N)=O)ccc1Nc1ncc2c(n1)n(C1CCCC1)c(=O)c(C)[n+]2C
InChIInChI=1S/C21H24N6O3/c1-12-20(29)27(14-6-4-5-7-14)19-16(26(12)2)11-23-21(25-19)24-15-9-8-13(18(22)28)10-17(15)30-3/h8-11,14H,4-7H2,1-3H3,(H2-,22,23,24,25,28,29)/p+1
InChIKeyXXXYSEUYNMUGNM-UHFFFAOYSA-O
MW409.47 g/mol
LogP1.89
Rot. Bonds5

About 4-[(8-cyclopentyl-5,6-dimethyl-7-oxopteridin-5-ium-2-yl)amino]-3-methoxybenzamide

4-[(8-cyclopentyl-5,6-dimethyl-7-oxopteridin-5-ium-2-yl)amino]-3-methoxybenzamide (PubChem CID 58608843) has the molecular formula C21H25N6O3+ and a molecular weight of 409.47 g/mol. Its IUPAC name is 4-[(8-cyclopentyl-5,6-dimethyl-7-oxopteridin-5-ium-2-yl)amino]-3-methoxybenzamide.

Molecular Properties

Compound Name4-[(8-cyclopentyl-5,6-dimethyl-7-oxopteridin-5-ium-2-yl)amino]-3-methoxybenzamide
PubChem CID58608843
Molecular FormulaC21H25N6O3+
Molecular Weight409.47 g/mol
Exact Mass409.20
IUPAC Name4-[(8-cyclopentyl-5,6-dimethyl-7-oxopteridin-5-ium-2-yl)amino]-3-methoxybenzamide
SMILESCOc1cc(C(N)=O)ccc1Nc1ncc2c(n1)n(C1CCCC1)c(=O)c(C)[n+]2C
InChIInChI=1S/C21H24N6O3/c1-12-20(29)27(14-6-4-5-7-14)19-16(26(12)2)11-23-21(25-19)24-15-9-8-13(18(22)28)10-17(15)30-3/h8-11,14H,4-7H2,1-3H3,(H2-,22,23,24,25,28,29)/p+1
InChIKeyXXXYSEUYNMUGNM-UHFFFAOYSA-O
XLogP1.89
TPSA116.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-[(9-cyclopentyl-7-methyl-8-oxopurin-2-yl)amino]-3-methoxy-N-(2-piperidin-1-ylethyl)benzamide
CID 67159686
4-[(9-cyclopentyl-7-methyl-8-oxopurin-2-yl)amino]-N-[3-(dimethylamino)propyl]-3-methoxybenzamide
CID 67159076
4-[(9-cyclopentyl-7-methyl-8-oxopurin-2-yl)amino]-3-methoxy-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide
CID 25196891
2-(4-carbamoyl-2-chloroanilino)-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 178155537
2-(4-carbamoyl-2-fluoroanilino)-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 178155472
9-cyclopentyl-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7-methylpurin-8-one
CID 67159293
9-cyclopentyl-2-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]-7-methylpurin-8-one
CID 67159329
4-[(9-cyclopentyl-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxybenzamide;cyclopropylbenzene
CID 143527323
8-cyclopentyl-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrido[2,3-d]pyrimidin-7-one
CID 163387131
4-[(1-cyclopentylbenzimidazol-2-yl)amino]-3-methoxy-N-methylbenzamide
CID 73051604
4-[(9-cyclopentyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxybenzohydrazide
CID 163410586
4-[(8-cyclohexyl-5,7-dimethyl-6-oxo-7H-pteridin-2-yl)amino]-3-methoxybenzoic acid
CID 20761845

Frequently Asked Questions

What is the IUPAC name of 4-[(8-cyclopentyl-5,6-dimethyl-7-oxopteridin-5-ium-2-yl)amino]-3-methoxybenzamide?
The IUPAC name of 4-[(8-cyclopentyl-5,6-dimethyl-7-oxopteridin-5-ium-2-yl)amino]-3-methoxybenzamide (CID 58608843) is 4-[(8-cyclopentyl-5,6-dimethyl-7-oxopteridin-5-ium-2-yl)amino]-3-methoxybenzamide.
What is the SMILES notation for 4-[(8-cyclopentyl-5,6-dimethyl-7-oxopteridin-5-ium-2-yl)amino]-3-methoxybenzamide?
The canonical SMILES for 4-[(8-cyclopentyl-5,6-dimethyl-7-oxopteridin-5-ium-2-yl)amino]-3-methoxybenzamide is COc1cc(C(N)=O)ccc1Nc1ncc2c(n1)n(C1CCCC1)c(=O)c(C)[n+]2C.
What is the InChIKey of 4-[(8-cyclopentyl-5,6-dimethyl-7-oxopteridin-5-ium-2-yl)amino]-3-methoxybenzamide?
The InChIKey is XXXYSEUYNMUGNM-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H24N6O3/c1-12-20(29)27(14-6-4-5-7-14)19-16(26(12)2)11-23-21(25-19)24-15-9-8-13(18(22)28)10-17(15)30-3/h8-11,14H,4-7H2,1-3H3,(H2-,22,23,24,25,28,29)/p+1.
What are the key properties of 4-[(8-cyclopentyl-5,6-dimethyl-7-oxopteridin-5-ium-2-yl)amino]-3-methoxybenzamide?
4-[(8-cyclopentyl-5,6-dimethyl-7-oxopteridin-5-ium-2-yl)amino]-3-methoxybenzamide has a molecular weight of 409.47 g/mol, XLogP of 1.89, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(8-cyclopentyl-5,6-dimethyl-7-oxopteridin-5-ium-2-yl)amino]-3-methoxybenzamide is sourced from PubChem (CID 58608843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).