3-[2-(4-aminobutylamino)-6-[4-(4-benzylpiperazin-1-yl)anilino]purin-9-yl]cyclopentan-1-ol

C31H41N9O — CID 155539972

IUPAC3-[2-(4-aminobutylamino)-6-[4-(4-benzylpiperazin-1-yl)anilino]purin-9-yl]cyclopentan-1-ol
SMILESNCCCCNc1nc(Nc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)c2ncn(C3CCC(O)C3)c2n1
InChIInChI=1S/C31H41N9O/c32-14-4-5-15-33-31-36-29(28-30(37-31)40(22-34-28)26-12-13-27(41)20-26)35-24-8-10-25(11-9-24)39-18-16-38(17-19-39)21-23-6-2-1-3-7-23/h1-3,6-11,22,26-27,41H,4-5,12-21,32H2,(H2,33,35,36,37)
InChIKeyWKOLAIGTJCOHRL-UHFFFAOYSA-N
MW555.73 g/mol
LogP4.13
Rot. Bonds11

About 3-[2-(4-aminobutylamino)-6-[4-(4-benzylpiperazin-1-yl)anilino]purin-9-yl]cyclopentan-1-ol

3-[2-(4-aminobutylamino)-6-[4-(4-benzylpiperazin-1-yl)anilino]purin-9-yl]cyclopentan-1-ol (PubChem CID 155539972) has the molecular formula C31H41N9O and a molecular weight of 555.73 g/mol. Its IUPAC name is 3-[2-(4-aminobutylamino)-6-[4-(4-benzylpiperazin-1-yl)anilino]purin-9-yl]cyclopentan-1-ol.

Molecular Properties

Compound Name3-[2-(4-aminobutylamino)-6-[4-(4-benzylpiperazin-1-yl)anilino]purin-9-yl]cyclopentan-1-ol
PubChem CID155539972
Molecular FormulaC31H41N9O
Molecular Weight555.73 g/mol
Exact Mass555.34
IUPAC Name3-[2-(4-aminobutylamino)-6-[4-(4-benzylpiperazin-1-yl)anilino]purin-9-yl]cyclopentan-1-ol
SMILESNCCCCNc1nc(Nc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)c2ncn(C3CCC(O)C3)c2n1
InChIInChI=1S/C31H41N9O/c32-14-4-5-15-33-31-36-29(28-30(37-31)40(22-34-28)26-12-13-27(41)20-26)35-24-8-10-25(11-9-24)39-18-16-38(17-19-39)21-23-6-2-1-3-7-23/h1-3,6-11,22,26-27,41H,4-5,12-21,32H2,(H2,33,35,36,37)
InChIKeyWKOLAIGTJCOHRL-UHFFFAOYSA-N
XLogP4.13
TPSA120.39 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.73
LogP ≤ 54.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-aminobutylamino)-6-[4-(4-benzylpiperazin-1-yl)anilino]purin-9-yl]cyclopentan-1-ol?
The IUPAC name of 3-[2-(4-aminobutylamino)-6-[4-(4-benzylpiperazin-1-yl)anilino]purin-9-yl]cyclopentan-1-ol (CID 155539972) is 3-[2-(4-aminobutylamino)-6-[4-(4-benzylpiperazin-1-yl)anilino]purin-9-yl]cyclopentan-1-ol.
What is the SMILES notation for 3-[2-(4-aminobutylamino)-6-[4-(4-benzylpiperazin-1-yl)anilino]purin-9-yl]cyclopentan-1-ol?
The canonical SMILES for 3-[2-(4-aminobutylamino)-6-[4-(4-benzylpiperazin-1-yl)anilino]purin-9-yl]cyclopentan-1-ol is NCCCCNc1nc(Nc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)c2ncn(C3CCC(O)C3)c2n1.
What is the InChIKey of 3-[2-(4-aminobutylamino)-6-[4-(4-benzylpiperazin-1-yl)anilino]purin-9-yl]cyclopentan-1-ol?
The InChIKey is WKOLAIGTJCOHRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N9O/c32-14-4-5-15-33-31-36-29(28-30(37-31)40(22-34-28)26-12-13-27(41)20-26)35-24-8-10-25(11-9-24)39-18-16-38(17-19-39)21-23-6-2-1-3-7-23/h1-3,6-11,22,26-27,41H,4-5,12-21,32H2,(H2,33,35,36,37).
What are the key properties of 3-[2-(4-aminobutylamino)-6-[4-(4-benzylpiperazin-1-yl)anilino]purin-9-yl]cyclopentan-1-ol?
3-[2-(4-aminobutylamino)-6-[4-(4-benzylpiperazin-1-yl)anilino]purin-9-yl]cyclopentan-1-ol has a molecular weight of 555.73 g/mol, XLogP of 4.13, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-aminobutylamino)-6-[4-(4-benzylpiperazin-1-yl)anilino]purin-9-yl]cyclopentan-1-ol is sourced from PubChem (CID 155539972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).