8-N-(3-chlorophenyl)-9-cyclopentyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]purine-2,8-diamine

C27H31ClN8 — CID 54761309

IUPAC8-N-(3-chlorophenyl)-9-cyclopentyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]purine-2,8-diamine
SMILESCN1CCN(c2ccc(Nc3ncc4nc(Nc5cccc(Cl)c5)n(C5CCCC5)c4n3)cc2)CC1
InChIInChI=1S/C27H31ClN8/c1-34-13-15-35(16-14-34)22-11-9-20(10-12-22)30-26-29-18-24-25(33-26)36(23-7-2-3-8-23)27(32-24)31-21-6-4-5-19(28)17-21/h4-6,9-12,17-18,23H,2-3,7-8,13-16H2,1H3,(H,31,32)(H,29,30,33)
InChIKeyRGNAJTYEXZZJBK-UHFFFAOYSA-N
MW503.05 g/mol
LogP5.83
Rot. Bonds6

About 8-N-(3-chlorophenyl)-9-cyclopentyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]purine-2,8-diamine

8-N-(3-chlorophenyl)-9-cyclopentyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]purine-2,8-diamine (PubChem CID 54761309) has the molecular formula C27H31ClN8 and a molecular weight of 503.05 g/mol. Its IUPAC name is 8-N-(3-chlorophenyl)-9-cyclopentyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]purine-2,8-diamine.

Molecular Properties

Compound Name8-N-(3-chlorophenyl)-9-cyclopentyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]purine-2,8-diamine
PubChem CID54761309
Molecular FormulaC27H31ClN8
Molecular Weight503.05 g/mol
Exact Mass502.24
IUPAC Name8-N-(3-chlorophenyl)-9-cyclopentyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]purine-2,8-diamine
SMILESCN1CCN(c2ccc(Nc3ncc4nc(Nc5cccc(Cl)c5)n(C5CCCC5)c4n3)cc2)CC1
InChIInChI=1S/C27H31ClN8/c1-34-13-15-35(16-14-34)22-11-9-20(10-12-22)30-26-29-18-24-25(33-26)36(23-7-2-3-8-23)27(32-24)31-21-6-4-5-19(28)17-21/h4-6,9-12,17-18,23H,2-3,7-8,13-16H2,1H3,(H,31,32)(H,29,30,33)
InChIKeyRGNAJTYEXZZJBK-UHFFFAOYSA-N
XLogP5.83
TPSA74.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.05
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-N-(3-chlorophenyl)-9-cyclopentyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]purine-2,8-diamine?
The IUPAC name of 8-N-(3-chlorophenyl)-9-cyclopentyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]purine-2,8-diamine (CID 54761309) is 8-N-(3-chlorophenyl)-9-cyclopentyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]purine-2,8-diamine.
What is the SMILES notation for 8-N-(3-chlorophenyl)-9-cyclopentyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]purine-2,8-diamine?
The canonical SMILES for 8-N-(3-chlorophenyl)-9-cyclopentyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]purine-2,8-diamine is CN1CCN(c2ccc(Nc3ncc4nc(Nc5cccc(Cl)c5)n(C5CCCC5)c4n3)cc2)CC1.
What is the InChIKey of 8-N-(3-chlorophenyl)-9-cyclopentyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]purine-2,8-diamine?
The InChIKey is RGNAJTYEXZZJBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN8/c1-34-13-15-35(16-14-34)22-11-9-20(10-12-22)30-26-29-18-24-25(33-26)36(23-7-2-3-8-23)27(32-24)31-21-6-4-5-19(28)17-21/h4-6,9-12,17-18,23H,2-3,7-8,13-16H2,1H3,(H,31,32)(H,29,30,33).
What are the key properties of 8-N-(3-chlorophenyl)-9-cyclopentyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]purine-2,8-diamine?
8-N-(3-chlorophenyl)-9-cyclopentyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]purine-2,8-diamine has a molecular weight of 503.05 g/mol, XLogP of 5.83, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-N-(3-chlorophenyl)-9-cyclopentyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]purine-2,8-diamine is sourced from PubChem (CID 54761309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).