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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).