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

C29H39N9O — CID 155517531

IUPAC3-[2-(4-aminobutylamino)-6-[4-(4-benzylpiperazin-1-yl)anilino]purin-9-yl]propan-1-ol
SMILESNCCCCNc1nc(Nc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)c2ncn(CCCO)c2n1
InChIInChI=1S/C29H39N9O/c30-13-4-5-14-31-29-34-27(26-28(35-29)38(22-32-26)15-6-20-39)33-24-9-11-25(12-10-24)37-18-16-36(17-19-37)21-23-7-2-1-3-8-23/h1-3,7-12,22,39H,4-6,13-21,30H2,(H2,31,33,34,35)
InChIKeyDVACGHDPUBVODF-UHFFFAOYSA-N
MW529.69 g/mol
LogP3.43
Rot. Bonds13

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

3-[2-(4-aminobutylamino)-6-[4-(4-benzylpiperazin-1-yl)anilino]purin-9-yl]propan-1-ol (PubChem CID 155517531) has the molecular formula C29H39N9O and a molecular weight of 529.69 g/mol. Its IUPAC name is 3-[2-(4-aminobutylamino)-6-[4-(4-benzylpiperazin-1-yl)anilino]purin-9-yl]propan-1-ol.

Molecular Properties

Compound Name3-[2-(4-aminobutylamino)-6-[4-(4-benzylpiperazin-1-yl)anilino]purin-9-yl]propan-1-ol
PubChem CID155517531
Molecular FormulaC29H39N9O
Molecular Weight529.69 g/mol
Exact Mass529.33
IUPAC Name3-[2-(4-aminobutylamino)-6-[4-(4-benzylpiperazin-1-yl)anilino]purin-9-yl]propan-1-ol
SMILESNCCCCNc1nc(Nc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)c2ncn(CCCO)c2n1
InChIInChI=1S/C29H39N9O/c30-13-4-5-14-31-29-34-27(26-28(35-29)38(22-32-26)15-6-20-39)33-24-9-11-25(12-10-24)37-18-16-36(17-19-37)21-23-7-2-1-3-8-23/h1-3,7-12,22,39H,4-6,13-21,30H2,(H2,31,33,34,35)
InChIKeyDVACGHDPUBVODF-UHFFFAOYSA-N
XLogP3.43
TPSA120.39 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.69
LogP ≤ 53.43
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]propan-1-ol?
The IUPAC name of 3-[2-(4-aminobutylamino)-6-[4-(4-benzylpiperazin-1-yl)anilino]purin-9-yl]propan-1-ol (CID 155517531) is 3-[2-(4-aminobutylamino)-6-[4-(4-benzylpiperazin-1-yl)anilino]purin-9-yl]propan-1-ol.
What is the SMILES notation for 3-[2-(4-aminobutylamino)-6-[4-(4-benzylpiperazin-1-yl)anilino]purin-9-yl]propan-1-ol?
The canonical SMILES for 3-[2-(4-aminobutylamino)-6-[4-(4-benzylpiperazin-1-yl)anilino]purin-9-yl]propan-1-ol is NCCCCNc1nc(Nc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)c2ncn(CCCO)c2n1.
What is the InChIKey of 3-[2-(4-aminobutylamino)-6-[4-(4-benzylpiperazin-1-yl)anilino]purin-9-yl]propan-1-ol?
The InChIKey is DVACGHDPUBVODF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N9O/c30-13-4-5-14-31-29-34-27(26-28(35-29)38(22-32-26)15-6-20-39)33-24-9-11-25(12-10-24)37-18-16-36(17-19-37)21-23-7-2-1-3-8-23/h1-3,7-12,22,39H,4-6,13-21,30H2,(H2,31,33,34,35).
What are the key properties of 3-[2-(4-aminobutylamino)-6-[4-(4-benzylpiperazin-1-yl)anilino]purin-9-yl]propan-1-ol?
3-[2-(4-aminobutylamino)-6-[4-(4-benzylpiperazin-1-yl)anilino]purin-9-yl]propan-1-ol has a molecular weight of 529.69 g/mol, XLogP of 3.43, 13 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]propan-1-ol is sourced from PubChem (CID 155517531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).