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

C27H31N9O2 — CID 54760955

IUPAC9-cyclopentyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-8-N-(3-nitrophenyl)purine-2,8-diamine
SMILESCN1CCN(c2ccc(Nc3ncc4nc(Nc5cccc([N+](=O)[O-])c5)n(C5CCCC5)c4n3)cc2)CC1
InChIInChI=1S/C27H31N9O2/c1-33-13-15-34(16-14-33)21-11-9-19(10-12-21)29-26-28-18-24-25(32-26)35(22-6-2-3-7-22)27(31-24)30-20-5-4-8-23(17-20)36(37)38/h4-5,8-12,17-18,22H,2-3,6-7,13-16H2,1H3,(H,30,31)(H,28,29,32)
InChIKeyXUVALDKZKUYGFZ-UHFFFAOYSA-N
MW513.61 g/mol
LogP5.09
Rot. Bonds7

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

9-cyclopentyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-8-N-(3-nitrophenyl)purine-2,8-diamine (PubChem CID 54760955) has the molecular formula C27H31N9O2 and a molecular weight of 513.61 g/mol. Its IUPAC name is 9-cyclopentyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-8-N-(3-nitrophenyl)purine-2,8-diamine.

Molecular Properties

Compound Name9-cyclopentyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-8-N-(3-nitrophenyl)purine-2,8-diamine
PubChem CID54760955
Molecular FormulaC27H31N9O2
Molecular Weight513.61 g/mol
Exact Mass513.26
IUPAC Name9-cyclopentyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-8-N-(3-nitrophenyl)purine-2,8-diamine
SMILESCN1CCN(c2ccc(Nc3ncc4nc(Nc5cccc([N+](=O)[O-])c5)n(C5CCCC5)c4n3)cc2)CC1
InChIInChI=1S/C27H31N9O2/c1-33-13-15-34(16-14-33)21-11-9-19(10-12-21)29-26-28-18-24-25(32-26)35(22-6-2-3-7-22)27(31-24)30-20-5-4-8-23(17-20)36(37)38/h4-5,8-12,17-18,22H,2-3,6-7,13-16H2,1H3,(H,30,31)(H,28,29,32)
InChIKeyXUVALDKZKUYGFZ-UHFFFAOYSA-N
XLogP5.09
TPSA117.28 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.61
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-cyclopentyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-8-N-(3-nitrophenyl)purine-2,8-diamine?
The IUPAC name of 9-cyclopentyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-8-N-(3-nitrophenyl)purine-2,8-diamine (CID 54760955) is 9-cyclopentyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-8-N-(3-nitrophenyl)purine-2,8-diamine.
What is the SMILES notation for 9-cyclopentyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-8-N-(3-nitrophenyl)purine-2,8-diamine?
The canonical SMILES for 9-cyclopentyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-8-N-(3-nitrophenyl)purine-2,8-diamine is CN1CCN(c2ccc(Nc3ncc4nc(Nc5cccc([N+](=O)[O-])c5)n(C5CCCC5)c4n3)cc2)CC1.
What is the InChIKey of 9-cyclopentyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-8-N-(3-nitrophenyl)purine-2,8-diamine?
The InChIKey is XUVALDKZKUYGFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N9O2/c1-33-13-15-34(16-14-33)21-11-9-19(10-12-21)29-26-28-18-24-25(32-26)35(22-6-2-3-7-22)27(31-24)30-20-5-4-8-23(17-20)36(37)38/h4-5,8-12,17-18,22H,2-3,6-7,13-16H2,1H3,(H,30,31)(H,28,29,32).
What are the key properties of 9-cyclopentyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-8-N-(3-nitrophenyl)purine-2,8-diamine?
9-cyclopentyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-8-N-(3-nitrophenyl)purine-2,8-diamine has a molecular weight of 513.61 g/mol, XLogP of 5.09, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 9-cyclopentyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-8-N-(3-nitrophenyl)purine-2,8-diamine is sourced from PubChem (CID 54760955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).