9-cyclopentyl-8-N-(2-fluorophenyl)-2-N-(2-methylpropyl)purine-2,8-diamine;methane

C21H29FN6 — CID 158512271

IUPAC9-cyclopentyl-8-N-(2-fluorophenyl)-2-N-(2-methylpropyl)purine-2,8-diamine;methane
SMILESC.CC(C)CNc1ncc2nc(Nc3ccccc3F)n(C3CCCC3)c2n1
InChIInChI=1S/C20H25FN6.CH4/c1-13(2)11-22-19-23-12-17-18(26-19)27(14-7-3-4-8-14)20(25-17)24-16-10-6-5-9-15(16)21;/h5-6,9-10,12-14H,3-4,7-8,11H2,1-2H3,(H,24,25)(H,22,23,26);1H4
InChIKeyHLEZNJGXWBIQNG-UHFFFAOYSA-N
MW384.50 g/mol
LogP5.53
Rot. Bonds6

About 9-cyclopentyl-8-N-(2-fluorophenyl)-2-N-(2-methylpropyl)purine-2,8-diamine;methane

9-cyclopentyl-8-N-(2-fluorophenyl)-2-N-(2-methylpropyl)purine-2,8-diamine;methane (PubChem CID 158512271) has the molecular formula C21H29FN6 and a molecular weight of 384.50 g/mol. Its IUPAC name is 9-cyclopentyl-8-N-(2-fluorophenyl)-2-N-(2-methylpropyl)purine-2,8-diamine;methane.

Molecular Properties

Compound Name9-cyclopentyl-8-N-(2-fluorophenyl)-2-N-(2-methylpropyl)purine-2,8-diamine;methane
PubChem CID158512271
Molecular FormulaC21H29FN6
Molecular Weight384.50 g/mol
Exact Mass384.24
IUPAC Name9-cyclopentyl-8-N-(2-fluorophenyl)-2-N-(2-methylpropyl)purine-2,8-diamine;methane
SMILESC.CC(C)CNc1ncc2nc(Nc3ccccc3F)n(C3CCCC3)c2n1
InChIInChI=1S/C20H25FN6.CH4/c1-13(2)11-22-19-23-12-17-18(26-19)27(14-7-3-4-8-14)20(25-17)24-16-10-6-5-9-15(16)21;/h5-6,9-10,12-14H,3-4,7-8,11H2,1-2H3,(H,24,25)(H,22,23,26);1H4
InChIKeyHLEZNJGXWBIQNG-UHFFFAOYSA-N
XLogP5.53
TPSA67.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.50
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 9-cyclopentyl-8-N-(2-fluorophenyl)-2-N-(2-methylpropyl)purine-2,8-diamine;methane with MolForge

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

Launch Full Analysis

Related Compounds

9-cyclopentyl-8-N-(2-fluorophenyl)-2-N-(4-fluorophenyl)purine-2,8-diamine;methane
CID 159515846
9-cyclopentyl-8-N-(2-fluorophenyl)-2-N-(3-methylphenyl)purine-2,8-diamine
CID 67574383
2-N-(4-aminocyclohexyl)-9-cyclopentyl-8-N-(2-fluorophenyl)purine-2,8-diamine
CID 57392289
2-(cyclobutylmethyl)-9-cyclopentyl-N-(2-fluorophenyl)purin-8-amine
CID 162191161
8-N-(2-fluorophenyl)-2-N-(3-phenylpropyl)-9-piperidin-4-ylpurine-2,8-diamine;methane
CID 157125593
4-[2-(cyclohexylmethyl)-8-(2-fluoroanilino)purin-9-yl]cyclohexan-1-ol
CID 157086612
N-[4-[8-(2-fluoroanilino)-2-[[4-(methanesulfonamido)cyclohexyl]amino]purin-9-yl]cyclohexyl]acetamide;methane
CID 159789351
8-N-(2-fluorophenyl)-2-N-(oxan-4-yl)-9-propan-2-ylpurine-2,8-diamine;methane
CID 158977450
8-N-(2-fluorophenyl)-2-N-(4-methylcyclohexyl)-9-(2-methylpropyl)purine-2,8-diamine
CID 70991955
N-(2-fluorophenyl)-2-(methylideneamino)-9-(oxan-4-yl)purin-8-amine
CID 123330394
8-N-(4-bromo-2-fluorophenyl)-9-cyclopentyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]purine-2,8-diamine
CID 54761134
N-cyclopropyl-4-[8-(2,6-difluoroanilino)-2-(propan-2-ylamino)purin-9-yl]cyclohexane-1-carboxamide;methane
CID 159863838

Frequently Asked Questions

What is the IUPAC name of 9-cyclopentyl-8-N-(2-fluorophenyl)-2-N-(2-methylpropyl)purine-2,8-diamine;methane?
The IUPAC name of 9-cyclopentyl-8-N-(2-fluorophenyl)-2-N-(2-methylpropyl)purine-2,8-diamine;methane (CID 158512271) is 9-cyclopentyl-8-N-(2-fluorophenyl)-2-N-(2-methylpropyl)purine-2,8-diamine;methane.
What is the SMILES notation for 9-cyclopentyl-8-N-(2-fluorophenyl)-2-N-(2-methylpropyl)purine-2,8-diamine;methane?
The canonical SMILES for 9-cyclopentyl-8-N-(2-fluorophenyl)-2-N-(2-methylpropyl)purine-2,8-diamine;methane is C.CC(C)CNc1ncc2nc(Nc3ccccc3F)n(C3CCCC3)c2n1.
What is the InChIKey of 9-cyclopentyl-8-N-(2-fluorophenyl)-2-N-(2-methylpropyl)purine-2,8-diamine;methane?
The InChIKey is HLEZNJGXWBIQNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN6.CH4/c1-13(2)11-22-19-23-12-17-18(26-19)27(14-7-3-4-8-14)20(25-17)24-16-10-6-5-9-15(16)21;/h5-6,9-10,12-14H,3-4,7-8,11H2,1-2H3,(H,24,25)(H,22,23,26);1H4.
What are the key properties of 9-cyclopentyl-8-N-(2-fluorophenyl)-2-N-(2-methylpropyl)purine-2,8-diamine;methane?
9-cyclopentyl-8-N-(2-fluorophenyl)-2-N-(2-methylpropyl)purine-2,8-diamine;methane has a molecular weight of 384.50 g/mol, XLogP of 5.53, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-cyclopentyl-8-N-(2-fluorophenyl)-2-N-(2-methylpropyl)purine-2,8-diamine;methane is sourced from PubChem (CID 158512271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).