4-[[9-[(1S,2R)-2-methylcyclopentyl]-8-(2,4,6-trifluoroanilino)purin-2-yl]methyl]cyclohexan-1-ol

C24H28F3N5O — CID 162207109

IUPAC4-[[9-[(1S,2R)-2-methylcyclopentyl]-8-(2,4,6-trifluoroanilino)purin-2-yl]methyl]cyclohexan-1-ol
SMILESC[C@@H]1CCC[C@@H]1n1c(Nc2c(F)cc(F)cc2F)nc2cnc(CC3CCC(O)CC3)nc21
InChIInChI=1S/C24H28F3N5O/c1-13-3-2-4-20(13)32-23-19(12-28-21(30-23)9-14-5-7-16(33)8-6-14)29-24(32)31-22-17(26)10-15(25)11-18(22)27/h10-14,16,20,33H,2-9H2,1H3,(H,29,31)/t13-,14?,16?,20+/m1/s1
InChIKeyZSIMTZLSMDAKJJ-KVXQBTJKSA-N
MW459.52 g/mol
LogP5.44
Rot. Bonds5

About 4-[[9-[(1S,2R)-2-methylcyclopentyl]-8-(2,4,6-trifluoroanilino)purin-2-yl]methyl]cyclohexan-1-ol

4-[[9-[(1S,2R)-2-methylcyclopentyl]-8-(2,4,6-trifluoroanilino)purin-2-yl]methyl]cyclohexan-1-ol (PubChem CID 162207109) has the molecular formula C24H28F3N5O and a molecular weight of 459.52 g/mol. Its IUPAC name is 4-[[9-[(1S,2R)-2-methylcyclopentyl]-8-(2,4,6-trifluoroanilino)purin-2-yl]methyl]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[[9-[(1S,2R)-2-methylcyclopentyl]-8-(2,4,6-trifluoroanilino)purin-2-yl]methyl]cyclohexan-1-ol
PubChem CID162207109
Molecular FormulaC24H28F3N5O
Molecular Weight459.52 g/mol
Exact Mass459.22
IUPAC Name4-[[9-[(1S,2R)-2-methylcyclopentyl]-8-(2,4,6-trifluoroanilino)purin-2-yl]methyl]cyclohexan-1-ol
SMILESC[C@@H]1CCC[C@@H]1n1c(Nc2c(F)cc(F)cc2F)nc2cnc(CC3CCC(O)CC3)nc21
InChIInChI=1S/C24H28F3N5O/c1-13-3-2-4-20(13)32-23-19(12-28-21(30-23)9-14-5-7-16(33)8-6-14)29-24(32)31-22-17(26)10-15(25)11-18(22)27/h10-14,16,20,33H,2-9H2,1H3,(H,29,31)/t13-,14?,16?,20+/m1/s1
InChIKeyZSIMTZLSMDAKJJ-KVXQBTJKSA-N
XLogP5.44
TPSA75.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.52
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[[9-[(1S,2R)-2-methylcyclopentyl]-8-(2,4,6-trifluoroanilino)purin-2-yl]methyl]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

Related Compounds

methane;4-[[9-[(1R,2S)-2-methylcyclopentyl]-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclohexan-1-ol
CID 157432204
4-[2-(cyclohexylmethyl)-8-(2-fluoroanilino)purin-9-yl]cyclohexan-1-ol
CID 157086612
[4-[8-(2,4-difluoroanilino)-2-[(4-hydroxycyclohexyl)methyl]purin-9-yl]cyclohexyl]-pyrrolidin-1-ylmethanone
CID 146784670
2-(cyclobutylmethyl)-9-cyclopentyl-N-(2-fluorophenyl)purin-8-amine
CID 162191161
2-cyclopropyl-1-[4-[2-(2-methylpropyl)-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexyl]ethanone
CID 158633382
4-[[9-(2,4,4,5,5-pentadeuteriooxolan-3-yl)-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclohexan-1-ol
CID 89403720
4-[[9-pyrrolidin-3-yl-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclohexan-1-ol
CID 76572959
2-[(4-aminocyclohexyl)methyl]-N-(2-fluorophenyl)-9-(oxan-4-yl)purin-8-amine
CID 148812916
4-[[9-(2,4,4,5-tetradeuteriooxolan-3-yl)-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclohexan-1-ol
CID 89403729
4-[[9-[(3S)-oxolan-3-yl]-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclohexan-1-ol;sulfane
CID 160960885
[4-[2-[(4-aminocyclohexyl)methyl]-8-(2,4-difluoroanilino)purin-9-yl]cyclohexyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 147494734
(4R)-1-[4-[8-(2-fluoroanilino)-2-[(4-hydroxycyclohexyl)methyl]purin-9-yl]cyclohexyl]-4,5-dihydroxypentan-1-one
CID 148888789

Frequently Asked Questions

What is the IUPAC name of 4-[[9-[(1S,2R)-2-methylcyclopentyl]-8-(2,4,6-trifluoroanilino)purin-2-yl]methyl]cyclohexan-1-ol?
The IUPAC name of 4-[[9-[(1S,2R)-2-methylcyclopentyl]-8-(2,4,6-trifluoroanilino)purin-2-yl]methyl]cyclohexan-1-ol (CID 162207109) is 4-[[9-[(1S,2R)-2-methylcyclopentyl]-8-(2,4,6-trifluoroanilino)purin-2-yl]methyl]cyclohexan-1-ol.
What is the SMILES notation for 4-[[9-[(1S,2R)-2-methylcyclopentyl]-8-(2,4,6-trifluoroanilino)purin-2-yl]methyl]cyclohexan-1-ol?
The canonical SMILES for 4-[[9-[(1S,2R)-2-methylcyclopentyl]-8-(2,4,6-trifluoroanilino)purin-2-yl]methyl]cyclohexan-1-ol is C[C@@H]1CCC[C@@H]1n1c(Nc2c(F)cc(F)cc2F)nc2cnc(CC3CCC(O)CC3)nc21.
What is the InChIKey of 4-[[9-[(1S,2R)-2-methylcyclopentyl]-8-(2,4,6-trifluoroanilino)purin-2-yl]methyl]cyclohexan-1-ol?
The InChIKey is ZSIMTZLSMDAKJJ-KVXQBTJKSA-N. The full InChI is InChI=1S/C24H28F3N5O/c1-13-3-2-4-20(13)32-23-19(12-28-21(30-23)9-14-5-7-16(33)8-6-14)29-24(32)31-22-17(26)10-15(25)11-18(22)27/h10-14,16,20,33H,2-9H2,1H3,(H,29,31)/t13-,14?,16?,20+/m1/s1.
What are the key properties of 4-[[9-[(1S,2R)-2-methylcyclopentyl]-8-(2,4,6-trifluoroanilino)purin-2-yl]methyl]cyclohexan-1-ol?
4-[[9-[(1S,2R)-2-methylcyclopentyl]-8-(2,4,6-trifluoroanilino)purin-2-yl]methyl]cyclohexan-1-ol has a molecular weight of 459.52 g/mol, XLogP of 5.44, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[9-[(1S,2R)-2-methylcyclopentyl]-8-(2,4,6-trifluoroanilino)purin-2-yl]methyl]cyclohexan-1-ol is sourced from PubChem (CID 162207109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).