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

C23H31N7O2 — CID 67159293

IUPAC9-cyclopentyl-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7-methylpurin-8-one
SMILESCOc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)n(C1CCCC1)c(=O)n2C
InChIInChI=1S/C23H31N7O2/c1-27-10-12-29(13-11-27)17-8-9-18(20(14-17)32-3)25-22-24-15-19-21(26-22)30(23(31)28(19)2)16-6-4-5-7-16/h8-9,14-16H,4-7,10-13H2,1-3H3,(H,24,25,26)
InChIKeyPFRYEDLXVDSMPM-UHFFFAOYSA-N
MW437.55 g/mol
LogP2.75
Rot. Bonds5

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

9-cyclopentyl-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7-methylpurin-8-one (PubChem CID 67159293) has the molecular formula C23H31N7O2 and a molecular weight of 437.55 g/mol. Its IUPAC name is 9-cyclopentyl-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7-methylpurin-8-one.

Molecular Properties

Compound Name9-cyclopentyl-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7-methylpurin-8-one
PubChem CID67159293
Molecular FormulaC23H31N7O2
Molecular Weight437.55 g/mol
Exact Mass437.25
IUPAC Name9-cyclopentyl-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7-methylpurin-8-one
SMILESCOc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)n(C1CCCC1)c(=O)n2C
InChIInChI=1S/C23H31N7O2/c1-27-10-12-29(13-11-27)17-8-9-18(20(14-17)32-3)25-22-24-15-19-21(26-22)30(23(31)28(19)2)16-6-4-5-7-16/h8-9,14-16H,4-7,10-13H2,1-3H3,(H,24,25,26)
InChIKeyPFRYEDLXVDSMPM-UHFFFAOYSA-N
XLogP2.75
TPSA80.45 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.55
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

9-cyclopentyl-2-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]-7-methylpurin-8-one
CID 67159329
8-cyclopentyl-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrido[2,3-d]pyrimidin-7-one
CID 163387131
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
8-cyclopentyl-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one
CID 163387130
7-[2-chloro-4-(4-methylpiperazin-1-yl)anilino]-1-cyclopentylpyrimido[4,5-d]pyrimidin-2-one
CID 163387100
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-[(9-cyclopentyl-7-methyl-8-oxopurin-2-yl)amino]-N-[3-(dimethylamino)propyl]-3-methoxybenzamide
CID 67159076
N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-2,5-dimethyl-1,1-dioxo-3,4-dihydropyrimido[4,5-f][1,2,5]thiadiazepin-7-amine
CID 90431691
2-[4-(4-hydroxypiperidin-1-yl)-2-methoxyanilino]-5-methylindolo[2,1-h]pteridin-6-one
CID 155313014
N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-7-[4-(propan-2-ylamino)sulfanylphenyl]pyrrolo[2,3-d]pyrimidin-2-amine
CID 166090666
2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5,11-dihydropyrimido[4,5-b][1,4]benzodiazepin-6-one
CID 46844030

Frequently Asked Questions

What is the IUPAC name of 9-cyclopentyl-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7-methylpurin-8-one?
The IUPAC name of 9-cyclopentyl-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7-methylpurin-8-one (CID 67159293) is 9-cyclopentyl-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7-methylpurin-8-one.
What is the SMILES notation for 9-cyclopentyl-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7-methylpurin-8-one?
The canonical SMILES for 9-cyclopentyl-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7-methylpurin-8-one is COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)n(C1CCCC1)c(=O)n2C.
What is the InChIKey of 9-cyclopentyl-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7-methylpurin-8-one?
The InChIKey is PFRYEDLXVDSMPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N7O2/c1-27-10-12-29(13-11-27)17-8-9-18(20(14-17)32-3)25-22-24-15-19-21(26-22)30(23(31)28(19)2)16-6-4-5-7-16/h8-9,14-16H,4-7,10-13H2,1-3H3,(H,24,25,26).
What are the key properties of 9-cyclopentyl-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7-methylpurin-8-one?
9-cyclopentyl-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7-methylpurin-8-one has a molecular weight of 437.55 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-cyclopentyl-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7-methylpurin-8-one is sourced from PubChem (CID 67159293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).