9-cyclopentyl-2-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]-7-methylpurin-8-one

C24H32N6O2 — CID 67159329

IUPAC9-cyclopentyl-2-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]-7-methylpurin-8-one
SMILESCOc1cc(C2CCN(C)CC2)ccc1Nc1ncc2c(n1)n(C1CCCC1)c(=O)n2C
InChIInChI=1S/C24H32N6O2/c1-28-12-10-16(11-13-28)17-8-9-19(21(14-17)32-3)26-23-25-15-20-22(27-23)30(24(31)29(20)2)18-6-4-5-7-18/h8-9,14-16,18H,4-7,10-13H2,1-3H3,(H,25,26,27)
InChIKeyWKYGSBYKLRSPRP-UHFFFAOYSA-N
MW436.56 g/mol
LogP3.81
Rot. Bonds5

About 9-cyclopentyl-2-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]-7-methylpurin-8-one

9-cyclopentyl-2-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]-7-methylpurin-8-one (PubChem CID 67159329) has the molecular formula C24H32N6O2 and a molecular weight of 436.56 g/mol. Its IUPAC name is 9-cyclopentyl-2-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]-7-methylpurin-8-one.

Molecular Properties

Compound Name9-cyclopentyl-2-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]-7-methylpurin-8-one
PubChem CID67159329
Molecular FormulaC24H32N6O2
Molecular Weight436.56 g/mol
Exact Mass436.26
IUPAC Name9-cyclopentyl-2-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]-7-methylpurin-8-one
SMILESCOc1cc(C2CCN(C)CC2)ccc1Nc1ncc2c(n1)n(C1CCCC1)c(=O)n2C
InChIInChI=1S/C24H32N6O2/c1-28-12-10-16(11-13-28)17-8-9-19(21(14-17)32-3)26-23-25-15-20-22(27-23)30(24(31)29(20)2)18-6-4-5-7-18/h8-9,14-16,18H,4-7,10-13H2,1-3H3,(H,25,26,27)
InChIKeyWKYGSBYKLRSPRP-UHFFFAOYSA-N
XLogP3.81
TPSA77.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

9-cyclopentyl-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7-methylpurin-8-one
CID 67159293
4-[(9-cyclopentyl-7-methyl-8-oxopurin-2-yl)amino]-3-methoxy-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide
CID 25196891
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
8-cyclopentyl-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrido[2,3-d]pyrimidin-7-one
CID 163387131
4-N-(4-chloro-3,5-dimethoxyphenyl)-2-N-[2-methoxy-4-(1-methylpiperidin-4-yl)phenyl]-5-methylpyrimidine-2,4-diamine
CID 129046539
9-(1,1-dimethylthiepan-4-yl)-7-methyl-2-[(7-methylquinoxalin-6-yl)amino]purin-8-one
CID 176919004
5-chloro-2-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]-4-[2-[(sulfinatoamino)methyl]anilino]pyrimidine
CID 170310045
9-cyclopentyl-7-methyl-2-(piperidin-4-ylamino)purin-8-one
CID 177341135
[2-[[5-chloro-2-[2-methoxy-4-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 142497297
5-cyclopentyl-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-6,9-dimethyl-6,7-dihydropyrimido[4,5-b][1,4]diazepin-8-one
CID 86269253
4-[(8-cyclopentyl-5,6-dimethyl-7-oxopteridin-5-ium-2-yl)amino]-3-methoxybenzamide
CID 58608843

Frequently Asked Questions

What is the IUPAC name of 9-cyclopentyl-2-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]-7-methylpurin-8-one?
The IUPAC name of 9-cyclopentyl-2-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]-7-methylpurin-8-one (CID 67159329) is 9-cyclopentyl-2-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]-7-methylpurin-8-one.
What is the SMILES notation for 9-cyclopentyl-2-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]-7-methylpurin-8-one?
The canonical SMILES for 9-cyclopentyl-2-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]-7-methylpurin-8-one is COc1cc(C2CCN(C)CC2)ccc1Nc1ncc2c(n1)n(C1CCCC1)c(=O)n2C.
What is the InChIKey of 9-cyclopentyl-2-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]-7-methylpurin-8-one?
The InChIKey is WKYGSBYKLRSPRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N6O2/c1-28-12-10-16(11-13-28)17-8-9-19(21(14-17)32-3)26-23-25-15-20-22(27-23)30(24(31)29(20)2)18-6-4-5-7-18/h8-9,14-16,18H,4-7,10-13H2,1-3H3,(H,25,26,27).
What are the key properties of 9-cyclopentyl-2-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]-7-methylpurin-8-one?
9-cyclopentyl-2-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]-7-methylpurin-8-one has a molecular weight of 436.56 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-cyclopentyl-2-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]-7-methylpurin-8-one is sourced from PubChem (CID 67159329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).