9-cyclopentyl-8-N-(2,5-dichlorophenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]purine-2,8-diamine

C27H30Cl2N8 — CID 54761652

IUPAC9-cyclopentyl-8-N-(2,5-dichlorophenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]purine-2,8-diamine
SMILESCN1CCN(c2ccc(Nc3ncc4nc(Nc5cc(Cl)ccc5Cl)n(C5CCCC5)c4n3)cc2)CC1
InChIInChI=1S/C27H30Cl2N8/c1-35-12-14-36(15-13-35)20-9-7-19(8-10-20)31-26-30-17-24-25(34-26)37(21-4-2-3-5-21)27(33-24)32-23-16-18(28)6-11-22(23)29/h6-11,16-17,21H,2-5,12-15H2,1H3,(H,32,33)(H,30,31,34)
InChIKeyNQEPFLPQRDIOOO-UHFFFAOYSA-N
MW537.50 g/mol
LogP6.49
Rot. Bonds6

About 9-cyclopentyl-8-N-(2,5-dichlorophenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]purine-2,8-diamine

9-cyclopentyl-8-N-(2,5-dichlorophenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]purine-2,8-diamine (PubChem CID 54761652) has the molecular formula C27H30Cl2N8 and a molecular weight of 537.50 g/mol. Its IUPAC name is 9-cyclopentyl-8-N-(2,5-dichlorophenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]purine-2,8-diamine.

Molecular Properties

Compound Name9-cyclopentyl-8-N-(2,5-dichlorophenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]purine-2,8-diamine
PubChem CID54761652
Molecular FormulaC27H30Cl2N8
Molecular Weight537.50 g/mol
Exact Mass536.20
IUPAC Name9-cyclopentyl-8-N-(2,5-dichlorophenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]purine-2,8-diamine
SMILESCN1CCN(c2ccc(Nc3ncc4nc(Nc5cc(Cl)ccc5Cl)n(C5CCCC5)c4n3)cc2)CC1
InChIInChI=1S/C27H30Cl2N8/c1-35-12-14-36(15-13-35)20-9-7-19(8-10-20)31-26-30-17-24-25(34-26)37(21-4-2-3-5-21)27(33-24)32-23-16-18(28)6-11-22(23)29/h6-11,16-17,21H,2-5,12-15H2,1H3,(H,32,33)(H,30,31,34)
InChIKeyNQEPFLPQRDIOOO-UHFFFAOYSA-N
XLogP6.49
TPSA74.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.50
LogP ≤ 56.49
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 9-cyclopentyl-8-N-(2,5-dichlorophenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]purine-2,8-diamine?
The IUPAC name of 9-cyclopentyl-8-N-(2,5-dichlorophenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]purine-2,8-diamine (CID 54761652) is 9-cyclopentyl-8-N-(2,5-dichlorophenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]purine-2,8-diamine.
What is the SMILES notation for 9-cyclopentyl-8-N-(2,5-dichlorophenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]purine-2,8-diamine?
The canonical SMILES for 9-cyclopentyl-8-N-(2,5-dichlorophenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]purine-2,8-diamine is CN1CCN(c2ccc(Nc3ncc4nc(Nc5cc(Cl)ccc5Cl)n(C5CCCC5)c4n3)cc2)CC1.
What is the InChIKey of 9-cyclopentyl-8-N-(2,5-dichlorophenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]purine-2,8-diamine?
The InChIKey is NQEPFLPQRDIOOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30Cl2N8/c1-35-12-14-36(15-13-35)20-9-7-19(8-10-20)31-26-30-17-24-25(34-26)37(21-4-2-3-5-21)27(33-24)32-23-16-18(28)6-11-22(23)29/h6-11,16-17,21H,2-5,12-15H2,1H3,(H,32,33)(H,30,31,34).
What are the key properties of 9-cyclopentyl-8-N-(2,5-dichlorophenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]purine-2,8-diamine?
9-cyclopentyl-8-N-(2,5-dichlorophenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]purine-2,8-diamine has a molecular weight of 537.50 g/mol, XLogP of 6.49, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-cyclopentyl-8-N-(2,5-dichlorophenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]purine-2,8-diamine is sourced from PubChem (CID 54761652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).