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

C31H40N8O2 — CID 155525848

IUPAC3-[6-[4-(4-benzylpiperazin-1-yl)anilino]-2-(4-hydroxybutylamino)purin-9-yl]cyclopentan-1-ol
SMILESOCCCCNc1nc(Nc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)c2ncn(C3CCC(O)C3)c2n1
InChIInChI=1S/C31H40N8O2/c40-19-5-4-14-32-31-35-29(28-30(36-31)39(22-33-28)26-12-13-27(41)20-26)34-24-8-10-25(11-9-24)38-17-15-37(16-18-38)21-23-6-2-1-3-7-23/h1-3,6-11,22,26-27,40-41H,4-5,12-21H2,(H2,32,34,35,36)
InChIKeyUBXYULTUXDDTBJ-UHFFFAOYSA-N
MW556.72 g/mol
LogP4.16
Rot. Bonds11

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

3-[6-[4-(4-benzylpiperazin-1-yl)anilino]-2-(4-hydroxybutylamino)purin-9-yl]cyclopentan-1-ol (PubChem CID 155525848) has the molecular formula C31H40N8O2 and a molecular weight of 556.72 g/mol. Its IUPAC name is 3-[6-[4-(4-benzylpiperazin-1-yl)anilino]-2-(4-hydroxybutylamino)purin-9-yl]cyclopentan-1-ol.

Molecular Properties

Compound Name3-[6-[4-(4-benzylpiperazin-1-yl)anilino]-2-(4-hydroxybutylamino)purin-9-yl]cyclopentan-1-ol
PubChem CID155525848
Molecular FormulaC31H40N8O2
Molecular Weight556.72 g/mol
Exact Mass556.33
IUPAC Name3-[6-[4-(4-benzylpiperazin-1-yl)anilino]-2-(4-hydroxybutylamino)purin-9-yl]cyclopentan-1-ol
SMILESOCCCCNc1nc(Nc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)c2ncn(C3CCC(O)C3)c2n1
InChIInChI=1S/C31H40N8O2/c40-19-5-4-14-32-31-35-29(28-30(36-31)39(22-33-28)26-12-13-27(41)20-26)34-24-8-10-25(11-9-24)38-17-15-37(16-18-38)21-23-6-2-1-3-7-23/h1-3,6-11,22,26-27,40-41H,4-5,12-21H2,(H2,32,34,35,36)
InChIKeyUBXYULTUXDDTBJ-UHFFFAOYSA-N
XLogP4.16
TPSA114.60 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.72
LogP ≤ 54.16
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-[6-[4-(4-benzylpiperazin-1-yl)anilino]-2-(4-hydroxybutylamino)purin-9-yl]cyclopentan-1-ol?
The IUPAC name of 3-[6-[4-(4-benzylpiperazin-1-yl)anilino]-2-(4-hydroxybutylamino)purin-9-yl]cyclopentan-1-ol (CID 155525848) is 3-[6-[4-(4-benzylpiperazin-1-yl)anilino]-2-(4-hydroxybutylamino)purin-9-yl]cyclopentan-1-ol.
What is the SMILES notation for 3-[6-[4-(4-benzylpiperazin-1-yl)anilino]-2-(4-hydroxybutylamino)purin-9-yl]cyclopentan-1-ol?
The canonical SMILES for 3-[6-[4-(4-benzylpiperazin-1-yl)anilino]-2-(4-hydroxybutylamino)purin-9-yl]cyclopentan-1-ol is OCCCCNc1nc(Nc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)c2ncn(C3CCC(O)C3)c2n1.
What is the InChIKey of 3-[6-[4-(4-benzylpiperazin-1-yl)anilino]-2-(4-hydroxybutylamino)purin-9-yl]cyclopentan-1-ol?
The InChIKey is UBXYULTUXDDTBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N8O2/c40-19-5-4-14-32-31-35-29(28-30(36-31)39(22-33-28)26-12-13-27(41)20-26)34-24-8-10-25(11-9-24)38-17-15-37(16-18-38)21-23-6-2-1-3-7-23/h1-3,6-11,22,26-27,40-41H,4-5,12-21H2,(H2,32,34,35,36).
What are the key properties of 3-[6-[4-(4-benzylpiperazin-1-yl)anilino]-2-(4-hydroxybutylamino)purin-9-yl]cyclopentan-1-ol?
3-[6-[4-(4-benzylpiperazin-1-yl)anilino]-2-(4-hydroxybutylamino)purin-9-yl]cyclopentan-1-ol has a molecular weight of 556.72 g/mol, XLogP of 4.16, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[4-(4-benzylpiperazin-1-yl)anilino]-2-(4-hydroxybutylamino)purin-9-yl]cyclopentan-1-ol is sourced from PubChem (CID 155525848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).