3-[[9-cyclopentyl-2-[4-(4-methylpiperazin-1-yl)anilino]purin-8-yl]amino]phenol

C27H32N8O — CID 54761308

IUPAC3-[[9-cyclopentyl-2-[4-(4-methylpiperazin-1-yl)anilino]purin-8-yl]amino]phenol
SMILESCN1CCN(c2ccc(Nc3ncc4nc(Nc5cccc(O)c5)n(C5CCCC5)c4n3)cc2)CC1
InChIInChI=1S/C27H32N8O/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(36)17-20/h4-5,8-12,17-18,22,36H,2-3,6-7,13-16H2,1H3,(H,30,31)(H,28,29,32)
InChIKeyOGVYOMMGVQFAAH-UHFFFAOYSA-N
MW484.61 g/mol
LogP4.89
Rot. Bonds6

About 3-[[9-cyclopentyl-2-[4-(4-methylpiperazin-1-yl)anilino]purin-8-yl]amino]phenol

3-[[9-cyclopentyl-2-[4-(4-methylpiperazin-1-yl)anilino]purin-8-yl]amino]phenol (PubChem CID 54761308) has the molecular formula C27H32N8O and a molecular weight of 484.61 g/mol. Its IUPAC name is 3-[[9-cyclopentyl-2-[4-(4-methylpiperazin-1-yl)anilino]purin-8-yl]amino]phenol.

Molecular Properties

Compound Name3-[[9-cyclopentyl-2-[4-(4-methylpiperazin-1-yl)anilino]purin-8-yl]amino]phenol
PubChem CID54761308
Molecular FormulaC27H32N8O
Molecular Weight484.61 g/mol
Exact Mass484.27
IUPAC Name3-[[9-cyclopentyl-2-[4-(4-methylpiperazin-1-yl)anilino]purin-8-yl]amino]phenol
SMILESCN1CCN(c2ccc(Nc3ncc4nc(Nc5cccc(O)c5)n(C5CCCC5)c4n3)cc2)CC1
InChIInChI=1S/C27H32N8O/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(36)17-20/h4-5,8-12,17-18,22,36H,2-3,6-7,13-16H2,1H3,(H,30,31)(H,28,29,32)
InChIKeyOGVYOMMGVQFAAH-UHFFFAOYSA-N
XLogP4.89
TPSA94.37 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.61
LogP ≤ 54.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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 3-[[9-cyclopentyl-2-[4-(4-methylpiperazin-1-yl)anilino]purin-8-yl]amino]phenol?
The IUPAC name of 3-[[9-cyclopentyl-2-[4-(4-methylpiperazin-1-yl)anilino]purin-8-yl]amino]phenol (CID 54761308) is 3-[[9-cyclopentyl-2-[4-(4-methylpiperazin-1-yl)anilino]purin-8-yl]amino]phenol.
What is the SMILES notation for 3-[[9-cyclopentyl-2-[4-(4-methylpiperazin-1-yl)anilino]purin-8-yl]amino]phenol?
The canonical SMILES for 3-[[9-cyclopentyl-2-[4-(4-methylpiperazin-1-yl)anilino]purin-8-yl]amino]phenol is CN1CCN(c2ccc(Nc3ncc4nc(Nc5cccc(O)c5)n(C5CCCC5)c4n3)cc2)CC1.
What is the InChIKey of 3-[[9-cyclopentyl-2-[4-(4-methylpiperazin-1-yl)anilino]purin-8-yl]amino]phenol?
The InChIKey is OGVYOMMGVQFAAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N8O/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(36)17-20/h4-5,8-12,17-18,22,36H,2-3,6-7,13-16H2,1H3,(H,30,31)(H,28,29,32).
What are the key properties of 3-[[9-cyclopentyl-2-[4-(4-methylpiperazin-1-yl)anilino]purin-8-yl]amino]phenol?
3-[[9-cyclopentyl-2-[4-(4-methylpiperazin-1-yl)anilino]purin-8-yl]amino]phenol has a molecular weight of 484.61 g/mol, XLogP of 4.89, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[9-cyclopentyl-2-[4-(4-methylpiperazin-1-yl)anilino]purin-8-yl]amino]phenol is sourced from PubChem (CID 54761308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).