9-cyclopentyl-2-methanimidoyl-N-[2-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]purin-6-amine

C25H34N8O — CID 23586086

IUPAC9-cyclopentyl-2-methanimidoyl-N-[2-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]purin-6-amine
SMILES[H]/N=C/c1nc(Nc2ccccc2OCCCN2CCN(C)CC2)c2ncn(C3CCCC3)c2n1
InChIInChI=1S/C25H34N8O/c1-31-12-14-32(15-13-31)11-6-16-34-21-10-5-4-9-20(21)28-24-23-25(30-22(17-26)29-24)33(18-27-23)19-7-2-3-8-19/h4-5,9-10,17-19,26H,2-3,6-8,11-16H2,1H3,(H,28,29,30)/b26-17+
InChIKeyYJKZKWCCLXCMNA-YZSQISJMSA-N
MW462.60 g/mol
LogP3.70
Rot. Bonds9

About 9-cyclopentyl-2-methanimidoyl-N-[2-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]purin-6-amine

9-cyclopentyl-2-methanimidoyl-N-[2-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]purin-6-amine (PubChem CID 23586086) has the molecular formula C25H34N8O and a molecular weight of 462.60 g/mol. Its IUPAC name is 9-cyclopentyl-2-methanimidoyl-N-[2-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]purin-6-amine.

Molecular Properties

Compound Name9-cyclopentyl-2-methanimidoyl-N-[2-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]purin-6-amine
PubChem CID23586086
Molecular FormulaC25H34N8O
Molecular Weight462.60 g/mol
Exact Mass462.29
IUPAC Name9-cyclopentyl-2-methanimidoyl-N-[2-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]purin-6-amine
SMILES[H]/N=C/c1nc(Nc2ccccc2OCCCN2CCN(C)CC2)c2ncn(C3CCCC3)c2n1
InChIInChI=1S/C25H34N8O/c1-31-12-14-32(15-13-31)11-6-16-34-21-10-5-4-9-20(21)28-24-23-25(30-22(17-26)29-24)33(18-27-23)19-7-2-3-8-19/h4-5,9-10,17-19,26H,2-3,6-8,11-16H2,1H3,(H,28,29,30)/b26-17+
InChIKeyYJKZKWCCLXCMNA-YZSQISJMSA-N
XLogP3.70
TPSA95.19 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.60
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-cyclopentyl-2-methanimidoyl-N-[2-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]purin-6-amine?
The IUPAC name of 9-cyclopentyl-2-methanimidoyl-N-[2-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]purin-6-amine (CID 23586086) is 9-cyclopentyl-2-methanimidoyl-N-[2-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]purin-6-amine.
What is the SMILES notation for 9-cyclopentyl-2-methanimidoyl-N-[2-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]purin-6-amine?
The canonical SMILES for 9-cyclopentyl-2-methanimidoyl-N-[2-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]purin-6-amine is [H]/N=C/c1nc(Nc2ccccc2OCCCN2CCN(C)CC2)c2ncn(C3CCCC3)c2n1.
What is the InChIKey of 9-cyclopentyl-2-methanimidoyl-N-[2-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]purin-6-amine?
The InChIKey is YJKZKWCCLXCMNA-YZSQISJMSA-N. The full InChI is InChI=1S/C25H34N8O/c1-31-12-14-32(15-13-31)11-6-16-34-21-10-5-4-9-20(21)28-24-23-25(30-22(17-26)29-24)33(18-27-23)19-7-2-3-8-19/h4-5,9-10,17-19,26H,2-3,6-8,11-16H2,1H3,(H,28,29,30)/b26-17+.
What are the key properties of 9-cyclopentyl-2-methanimidoyl-N-[2-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]purin-6-amine?
9-cyclopentyl-2-methanimidoyl-N-[2-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]purin-6-amine has a molecular weight of 462.60 g/mol, XLogP of 3.70, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-cyclopentyl-2-methanimidoyl-N-[2-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]purin-6-amine is sourced from PubChem (CID 23586086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).