3-[[6-[[4-(2-aminophenyl)phenyl]methylamino]-9-cyclopentylpurin-2-yl]amino]pentan-2-ol

C28H35N7O — CID 90332676

IUPAC3-[[6-[[4-(2-aminophenyl)phenyl]methylamino]-9-cyclopentylpurin-2-yl]amino]pentan-2-ol
SMILESCCC(Nc1nc(NCc2ccc(-c3ccccc3N)cc2)c2ncn(C3CCCC3)c2n1)C(C)O
InChIInChI=1S/C28H35N7O/c1-3-24(18(2)36)32-28-33-26(25-27(34-28)35(17-31-25)21-8-4-5-9-21)30-16-19-12-14-20(15-13-19)22-10-6-7-11-23(22)29/h6-7,10-15,17-18,21,24,36H,3-5,8-9,16,29H2,1-2H3,(H2,30,32,33,34)
InChIKeyIJSNMVJOVGNFSH-UHFFFAOYSA-N
MW485.64 g/mol
LogP5.37
Rot. Bonds9

About 3-[[6-[[4-(2-aminophenyl)phenyl]methylamino]-9-cyclopentylpurin-2-yl]amino]pentan-2-ol

3-[[6-[[4-(2-aminophenyl)phenyl]methylamino]-9-cyclopentylpurin-2-yl]amino]pentan-2-ol (PubChem CID 90332676) has the molecular formula C28H35N7O and a molecular weight of 485.64 g/mol. Its IUPAC name is 3-[[6-[[4-(2-aminophenyl)phenyl]methylamino]-9-cyclopentylpurin-2-yl]amino]pentan-2-ol.

Molecular Properties

Compound Name3-[[6-[[4-(2-aminophenyl)phenyl]methylamino]-9-cyclopentylpurin-2-yl]amino]pentan-2-ol
PubChem CID90332676
Molecular FormulaC28H35N7O
Molecular Weight485.64 g/mol
Exact Mass485.29
IUPAC Name3-[[6-[[4-(2-aminophenyl)phenyl]methylamino]-9-cyclopentylpurin-2-yl]amino]pentan-2-ol
SMILESCCC(Nc1nc(NCc2ccc(-c3ccccc3N)cc2)c2ncn(C3CCCC3)c2n1)C(C)O
InChIInChI=1S/C28H35N7O/c1-3-24(18(2)36)32-28-33-26(25-27(34-28)35(17-31-25)21-8-4-5-9-21)30-16-19-12-14-20(15-13-19)22-10-6-7-11-23(22)29/h6-7,10-15,17-18,21,24,36H,3-5,8-9,16,29H2,1-2H3,(H2,30,32,33,34)
InChIKeyIJSNMVJOVGNFSH-UHFFFAOYSA-N
XLogP5.37
TPSA113.91 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.64
LogP ≤ 55.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-[[4-(2-aminophenyl)phenyl]methylamino]-9-cyclopentylpurin-2-yl]amino]pentan-2-ol?
The IUPAC name of 3-[[6-[[4-(2-aminophenyl)phenyl]methylamino]-9-cyclopentylpurin-2-yl]amino]pentan-2-ol (CID 90332676) is 3-[[6-[[4-(2-aminophenyl)phenyl]methylamino]-9-cyclopentylpurin-2-yl]amino]pentan-2-ol.
What is the SMILES notation for 3-[[6-[[4-(2-aminophenyl)phenyl]methylamino]-9-cyclopentylpurin-2-yl]amino]pentan-2-ol?
The canonical SMILES for 3-[[6-[[4-(2-aminophenyl)phenyl]methylamino]-9-cyclopentylpurin-2-yl]amino]pentan-2-ol is CCC(Nc1nc(NCc2ccc(-c3ccccc3N)cc2)c2ncn(C3CCCC3)c2n1)C(C)O.
What is the InChIKey of 3-[[6-[[4-(2-aminophenyl)phenyl]methylamino]-9-cyclopentylpurin-2-yl]amino]pentan-2-ol?
The InChIKey is IJSNMVJOVGNFSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N7O/c1-3-24(18(2)36)32-28-33-26(25-27(34-28)35(17-31-25)21-8-4-5-9-21)30-16-19-12-14-20(15-13-19)22-10-6-7-11-23(22)29/h6-7,10-15,17-18,21,24,36H,3-5,8-9,16,29H2,1-2H3,(H2,30,32,33,34).
What are the key properties of 3-[[6-[[4-(2-aminophenyl)phenyl]methylamino]-9-cyclopentylpurin-2-yl]amino]pentan-2-ol?
3-[[6-[[4-(2-aminophenyl)phenyl]methylamino]-9-cyclopentylpurin-2-yl]amino]pentan-2-ol has a molecular weight of 485.64 g/mol, XLogP of 5.37, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[[4-(2-aminophenyl)phenyl]methylamino]-9-cyclopentylpurin-2-yl]amino]pentan-2-ol is sourced from PubChem (CID 90332676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).