4-[[9-cyclopentyl-6-[[6-(3-fluorophenyl)-3-pyridinyl]methylamino]purin-2-yl]amino]cyclohexan-1-ol

C28H32FN7O — CID 90332830

IUPAC4-[[9-cyclopentyl-6-[[6-(3-fluorophenyl)-3-pyridinyl]methylamino]purin-2-yl]amino]cyclohexan-1-ol
SMILESOC1CCC(Nc2nc(NCc3ccc(-c4cccc(F)c4)nc3)c3ncn(C4CCCC4)c3n2)CC1
InChIInChI=1S/C28H32FN7O/c29-20-5-3-4-19(14-20)24-13-8-18(15-30-24)16-31-26-25-27(36(17-32-25)22-6-1-2-7-22)35-28(34-26)33-21-9-11-23(37)12-10-21/h3-5,8,13-15,17,21-23,37H,1-2,6-7,9-12,16H2,(H2,31,33,34,35)
InChIKeyXBSGSFWIBMIEDW-UHFFFAOYSA-N
MW501.61 g/mol
LogP5.47
Rot. Bonds7

About 4-[[9-cyclopentyl-6-[[6-(3-fluorophenyl)-3-pyridinyl]methylamino]purin-2-yl]amino]cyclohexan-1-ol

4-[[9-cyclopentyl-6-[[6-(3-fluorophenyl)-3-pyridinyl]methylamino]purin-2-yl]amino]cyclohexan-1-ol (PubChem CID 90332830) has the molecular formula C28H32FN7O and a molecular weight of 501.61 g/mol. Its IUPAC name is 4-[[9-cyclopentyl-6-[[6-(3-fluorophenyl)-3-pyridinyl]methylamino]purin-2-yl]amino]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[[9-cyclopentyl-6-[[6-(3-fluorophenyl)-3-pyridinyl]methylamino]purin-2-yl]amino]cyclohexan-1-ol
PubChem CID90332830
Molecular FormulaC28H32FN7O
Molecular Weight501.61 g/mol
Exact Mass501.27
IUPAC Name4-[[9-cyclopentyl-6-[[6-(3-fluorophenyl)-3-pyridinyl]methylamino]purin-2-yl]amino]cyclohexan-1-ol
SMILESOC1CCC(Nc2nc(NCc3ccc(-c4cccc(F)c4)nc3)c3ncn(C4CCCC4)c3n2)CC1
InChIInChI=1S/C28H32FN7O/c29-20-5-3-4-19(14-20)24-13-8-18(15-30-24)16-31-26-25-27(36(17-32-25)22-6-1-2-7-22)35-28(34-26)33-21-9-11-23(37)12-10-21/h3-5,8,13-15,17,21-23,37H,1-2,6-7,9-12,16H2,(H2,31,33,34,35)
InChIKeyXBSGSFWIBMIEDW-UHFFFAOYSA-N
XLogP5.47
TPSA100.78 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.61
LogP ≤ 55.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-[[9-cyclopentyl-6-[[6-(3-fluorophenyl)-3-pyridinyl]methylamino]purin-2-yl]amino]cyclohexan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[9-cyclopentyl-6-[[6-(3-fluorophenyl)-3-pyridinyl]methylamino]purin-2-yl]amino]cyclohexan-1-ol?
The IUPAC name of 4-[[9-cyclopentyl-6-[[6-(3-fluorophenyl)-3-pyridinyl]methylamino]purin-2-yl]amino]cyclohexan-1-ol (CID 90332830) is 4-[[9-cyclopentyl-6-[[6-(3-fluorophenyl)-3-pyridinyl]methylamino]purin-2-yl]amino]cyclohexan-1-ol.
What is the SMILES notation for 4-[[9-cyclopentyl-6-[[6-(3-fluorophenyl)-3-pyridinyl]methylamino]purin-2-yl]amino]cyclohexan-1-ol?
The canonical SMILES for 4-[[9-cyclopentyl-6-[[6-(3-fluorophenyl)-3-pyridinyl]methylamino]purin-2-yl]amino]cyclohexan-1-ol is OC1CCC(Nc2nc(NCc3ccc(-c4cccc(F)c4)nc3)c3ncn(C4CCCC4)c3n2)CC1.
What is the InChIKey of 4-[[9-cyclopentyl-6-[[6-(3-fluorophenyl)-3-pyridinyl]methylamino]purin-2-yl]amino]cyclohexan-1-ol?
The InChIKey is XBSGSFWIBMIEDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN7O/c29-20-5-3-4-19(14-20)24-13-8-18(15-30-24)16-31-26-25-27(36(17-32-25)22-6-1-2-7-22)35-28(34-26)33-21-9-11-23(37)12-10-21/h3-5,8,13-15,17,21-23,37H,1-2,6-7,9-12,16H2,(H2,31,33,34,35).
What are the key properties of 4-[[9-cyclopentyl-6-[[6-(3-fluorophenyl)-3-pyridinyl]methylamino]purin-2-yl]amino]cyclohexan-1-ol?
4-[[9-cyclopentyl-6-[[6-(3-fluorophenyl)-3-pyridinyl]methylamino]purin-2-yl]amino]cyclohexan-1-ol has a molecular weight of 501.61 g/mol, XLogP of 5.47, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[9-cyclopentyl-6-[[6-(3-fluorophenyl)-3-pyridinyl]methylamino]purin-2-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 90332830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).