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

C31H41N9O — CID 155532001

IUPAC3-[2-[(4-aminocyclohexyl)amino]-6-[4-(4-benzylpiperazin-1-yl)anilino]purin-9-yl]propan-1-ol
SMILESNC1CCC(Nc2nc(Nc3ccc(N4CCN(Cc5ccccc5)CC4)cc3)c3ncn(CCCO)c3n2)CC1
InChIInChI=1S/C31H41N9O/c32-24-7-9-26(10-8-24)35-31-36-29(28-30(37-31)40(22-33-28)15-4-20-41)34-25-11-13-27(14-12-25)39-18-16-38(17-19-39)21-23-5-2-1-3-6-23/h1-3,5-6,11-14,22,24,26,41H,4,7-10,15-21,32H2,(H2,34,35,36,37)
InChIKeyQFOHSCRWDQUXAT-UHFFFAOYSA-N
MW555.73 g/mol
LogP3.96
Rot. Bonds10

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

3-[2-[(4-aminocyclohexyl)amino]-6-[4-(4-benzylpiperazin-1-yl)anilino]purin-9-yl]propan-1-ol (PubChem CID 155532001) has the molecular formula C31H41N9O and a molecular weight of 555.73 g/mol. Its IUPAC name is 3-[2-[(4-aminocyclohexyl)amino]-6-[4-(4-benzylpiperazin-1-yl)anilino]purin-9-yl]propan-1-ol.

Molecular Properties

Compound Name3-[2-[(4-aminocyclohexyl)amino]-6-[4-(4-benzylpiperazin-1-yl)anilino]purin-9-yl]propan-1-ol
PubChem CID155532001
Molecular FormulaC31H41N9O
Molecular Weight555.73 g/mol
Exact Mass555.34
IUPAC Name3-[2-[(4-aminocyclohexyl)amino]-6-[4-(4-benzylpiperazin-1-yl)anilino]purin-9-yl]propan-1-ol
SMILESNC1CCC(Nc2nc(Nc3ccc(N4CCN(Cc5ccccc5)CC4)cc3)c3ncn(CCCO)c3n2)CC1
InChIInChI=1S/C31H41N9O/c32-24-7-9-26(10-8-24)35-31-36-29(28-30(37-31)40(22-33-28)15-4-20-41)34-25-11-13-27(14-12-25)39-18-16-38(17-19-39)21-23-5-2-1-3-6-23/h1-3,5-6,11-14,22,24,26,41H,4,7-10,15-21,32H2,(H2,34,35,36,37)
InChIKeyQFOHSCRWDQUXAT-UHFFFAOYSA-N
XLogP3.96
TPSA120.39 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.73
LogP ≤ 53.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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-[2-[(4-aminocyclohexyl)amino]-6-[4-(4-benzylpiperazin-1-yl)anilino]purin-9-yl]propan-1-ol?
The IUPAC name of 3-[2-[(4-aminocyclohexyl)amino]-6-[4-(4-benzylpiperazin-1-yl)anilino]purin-9-yl]propan-1-ol (CID 155532001) is 3-[2-[(4-aminocyclohexyl)amino]-6-[4-(4-benzylpiperazin-1-yl)anilino]purin-9-yl]propan-1-ol.
What is the SMILES notation for 3-[2-[(4-aminocyclohexyl)amino]-6-[4-(4-benzylpiperazin-1-yl)anilino]purin-9-yl]propan-1-ol?
The canonical SMILES for 3-[2-[(4-aminocyclohexyl)amino]-6-[4-(4-benzylpiperazin-1-yl)anilino]purin-9-yl]propan-1-ol is NC1CCC(Nc2nc(Nc3ccc(N4CCN(Cc5ccccc5)CC4)cc3)c3ncn(CCCO)c3n2)CC1.
What is the InChIKey of 3-[2-[(4-aminocyclohexyl)amino]-6-[4-(4-benzylpiperazin-1-yl)anilino]purin-9-yl]propan-1-ol?
The InChIKey is QFOHSCRWDQUXAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N9O/c32-24-7-9-26(10-8-24)35-31-36-29(28-30(37-31)40(22-33-28)15-4-20-41)34-25-11-13-27(14-12-25)39-18-16-38(17-19-39)21-23-5-2-1-3-6-23/h1-3,5-6,11-14,22,24,26,41H,4,7-10,15-21,32H2,(H2,34,35,36,37).
What are the key properties of 3-[2-[(4-aminocyclohexyl)amino]-6-[4-(4-benzylpiperazin-1-yl)anilino]purin-9-yl]propan-1-ol?
3-[2-[(4-aminocyclohexyl)amino]-6-[4-(4-benzylpiperazin-1-yl)anilino]purin-9-yl]propan-1-ol has a molecular weight of 555.73 g/mol, XLogP of 3.96, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(4-aminocyclohexyl)amino]-6-[4-(4-benzylpiperazin-1-yl)anilino]purin-9-yl]propan-1-ol is sourced from PubChem (CID 155532001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).