3-[[9-cyclopentyl-6-[[6-(3-fluorophenyl)-3-pyridinyl]methylamino]purin-2-yl]amino]propan-1-ol

C25H28FN7O — CID 118589979

IUPAC3-[[9-cyclopentyl-6-[[6-(3-fluorophenyl)-3-pyridinyl]methylamino]purin-2-yl]amino]propan-1-ol
SMILESOCCCNc1nc(NCc2ccc(-c3cccc(F)c3)nc2)c2ncn(C3CCCC3)c2n1
InChIInChI=1S/C25H28FN7O/c26-19-6-3-5-18(13-19)21-10-9-17(14-28-21)15-29-23-22-24(32-25(31-23)27-11-4-12-34)33(16-30-22)20-7-1-2-8-20/h3,5-6,9-10,13-14,16,20,34H,1-2,4,7-8,11-12,15H2,(H2,27,29,31,32)
InChIKeyUIPMNQKCLKQQMZ-UHFFFAOYSA-N
MW461.55 g/mol
LogP4.55
Rot. Bonds9

About 3-[[9-cyclopentyl-6-[[6-(3-fluorophenyl)-3-pyridinyl]methylamino]purin-2-yl]amino]propan-1-ol

3-[[9-cyclopentyl-6-[[6-(3-fluorophenyl)-3-pyridinyl]methylamino]purin-2-yl]amino]propan-1-ol (PubChem CID 118589979) has the molecular formula C25H28FN7O and a molecular weight of 461.55 g/mol. Its IUPAC name is 3-[[9-cyclopentyl-6-[[6-(3-fluorophenyl)-3-pyridinyl]methylamino]purin-2-yl]amino]propan-1-ol.

Molecular Properties

Compound Name3-[[9-cyclopentyl-6-[[6-(3-fluorophenyl)-3-pyridinyl]methylamino]purin-2-yl]amino]propan-1-ol
PubChem CID118589979
Molecular FormulaC25H28FN7O
Molecular Weight461.55 g/mol
Exact Mass461.23
IUPAC Name3-[[9-cyclopentyl-6-[[6-(3-fluorophenyl)-3-pyridinyl]methylamino]purin-2-yl]amino]propan-1-ol
SMILESOCCCNc1nc(NCc2ccc(-c3cccc(F)c3)nc2)c2ncn(C3CCCC3)c2n1
InChIInChI=1S/C25H28FN7O/c26-19-6-3-5-18(13-19)21-10-9-17(14-28-21)15-29-23-22-24(32-25(31-23)27-11-4-12-34)33(16-30-22)20-7-1-2-8-20/h3,5-6,9-10,13-14,16,20,34H,1-2,4,7-8,11-12,15H2,(H2,27,29,31,32)
InChIKeyUIPMNQKCLKQQMZ-UHFFFAOYSA-N
XLogP4.55
TPSA100.78 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.55
LogP ≤ 54.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[[9-cyclopentyl-6-[[6-(3-fluorophenyl)-3-pyridinyl]methylamino]purin-2-yl]amino]propan-1-ol with MolForge

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Launch Full Analysis

Related Compounds

4-[[9-cyclopentyl-6-[[6-(3-fluorophenyl)-3-pyridinyl]methylamino]purin-2-yl]amino]-2-methylbutan-2-ol
CID 90332690
2-N-(2-aminocyclohexyl)-9-cyclopentyl-6-N-[[4-(3-fluorophenyl)phenyl]methyl]purine-2,6-diamine
CID 154065177
4-[[9-cyclopentyl-6-[(6-thiophen-3-yl-3-pyridinyl)methylamino]purin-2-yl]amino]-2-methylbutan-2-ol
CID 90332872
1-[[9-cyclopentyl-6-[(6-thiophen-3-yl-3-pyridinyl)methylamino]purin-2-yl]amino]-2-methylpropan-2-ol
CID 90332593
2-N-(3-aminopropyl)-9-cyclopentyl-6-N-[[4-(furan-3-yl)phenyl]methyl]purine-2,6-diamine
CID 154441598
2-[5-[[[2-[(2-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]methyl]-2-pyridinyl]phenol
CID 154065175
3-[[9-cyclopentyl-6-[[6-(furan-3-yl)-3-pyridinyl]methylamino]purin-2-yl]amino]pentan-2-ol
CID 129068397
2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[(6-thiophen-3-yl-3-pyridinyl)methyl]purine-2,6-diamine
CID 71817797
(2R)-3-[[9-cyclopentyl-6-[(6-thiophen-3-yl-3-pyridinyl)methylamino]purin-2-yl]amino]pentan-2-ol
CID 90332776
9-cyclobutyl-2-N,6-N-bis[(4-methoxyphenyl)methyl]purine-2,6-diamine
CID 11762052
6-N-benzyl-9-cyclohexyl-2-N-pyrazin-2-ylpurine-2,6-diamine
CID 117093752
N-[(6-bromo-3-pyridinyl)methyl]-2-chloro-9-cyclopentylpurin-6-amine
CID 90332878

Frequently Asked Questions

What is the IUPAC name of 3-[[9-cyclopentyl-6-[[6-(3-fluorophenyl)-3-pyridinyl]methylamino]purin-2-yl]amino]propan-1-ol?
The IUPAC name of 3-[[9-cyclopentyl-6-[[6-(3-fluorophenyl)-3-pyridinyl]methylamino]purin-2-yl]amino]propan-1-ol (CID 118589979) is 3-[[9-cyclopentyl-6-[[6-(3-fluorophenyl)-3-pyridinyl]methylamino]purin-2-yl]amino]propan-1-ol.
What is the SMILES notation for 3-[[9-cyclopentyl-6-[[6-(3-fluorophenyl)-3-pyridinyl]methylamino]purin-2-yl]amino]propan-1-ol?
The canonical SMILES for 3-[[9-cyclopentyl-6-[[6-(3-fluorophenyl)-3-pyridinyl]methylamino]purin-2-yl]amino]propan-1-ol is OCCCNc1nc(NCc2ccc(-c3cccc(F)c3)nc2)c2ncn(C3CCCC3)c2n1.
What is the InChIKey of 3-[[9-cyclopentyl-6-[[6-(3-fluorophenyl)-3-pyridinyl]methylamino]purin-2-yl]amino]propan-1-ol?
The InChIKey is UIPMNQKCLKQQMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN7O/c26-19-6-3-5-18(13-19)21-10-9-17(14-28-21)15-29-23-22-24(32-25(31-23)27-11-4-12-34)33(16-30-22)20-7-1-2-8-20/h3,5-6,9-10,13-14,16,20,34H,1-2,4,7-8,11-12,15H2,(H2,27,29,31,32).
What are the key properties of 3-[[9-cyclopentyl-6-[[6-(3-fluorophenyl)-3-pyridinyl]methylamino]purin-2-yl]amino]propan-1-ol?
3-[[9-cyclopentyl-6-[[6-(3-fluorophenyl)-3-pyridinyl]methylamino]purin-2-yl]amino]propan-1-ol has a molecular weight of 461.55 g/mol, XLogP of 4.55, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[9-cyclopentyl-6-[[6-(3-fluorophenyl)-3-pyridinyl]methylamino]purin-2-yl]amino]propan-1-ol is sourced from PubChem (CID 118589979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).