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

C24H31F3N6O — CID 157432204

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

methane;4-[[9-[(1R,2S)-2-methylcyclopentyl]-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclohexan-1-ol (PubChem CID 157432204) has the molecular formula C24H31F3N6O and a molecular weight of 476.55 g/mol. Its IUPAC name is methane;4-[[9-[(1R,2S)-2-methylcyclopentyl]-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclohexan-1-ol.

Molecular Properties

• Compound Name: methane;4-[[9-[(1R,2S)-2-methylcyclopentyl]-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclohexan-1-ol
• PubChem CID: 157432204
• Molecular Formula: C24H31F3N6O
• Molecular Weight: 476.55 g/mol
• Exact Mass: 476.25
• IUPAC Name: methane;4-[[9-[(1R,2S)-2-methylcyclopentyl]-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclohexan-1-ol
• SMILES: C.C[C@H]1CCC[C@H]1n1c(Nc2c(F)cc(F)cc2F)nc2cnc(NC3CCC(O)CC3)nc21
• InChI: InChI=1S/C23H27F3N6O.CH4/c1-12-3-2-4-19(12)32-21-18(11-27-22(31-21)28-14-5-7-15(33)8-6-14)29-23(32)30-20-16(25)9-13(24)10-17(20)26;/h9-12,14-15,19,33H,2-8H2,1H3,(H,29,30)(H,27,28,31);1H4/t12-,14?,15?,19+;/m0./s1
• InChIKey: BQRFAZDZOVOJLD-SFGVZWLQSA-N
• XLogP: 5.70
• TPSA: 87.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.55
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methane;4-[[9-[(1R,2S)-2-methylcyclopentyl]-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclohexan-1-ol?

The IUPAC name of methane;4-[[9-[(1R,2S)-2-methylcyclopentyl]-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclohexan-1-ol (CID 157432204) is methane;4-[[9-[(1R,2S)-2-methylcyclopentyl]-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclohexan-1-ol.

What is the SMILES notation for methane;4-[[9-[(1R,2S)-2-methylcyclopentyl]-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclohexan-1-ol?

The canonical SMILES for methane;4-[[9-[(1R,2S)-2-methylcyclopentyl]-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclohexan-1-ol is C.C[C@H]1CCC[C@H]1n1c(Nc2c(F)cc(F)cc2F)nc2cnc(NC3CCC(O)CC3)nc21.

What is the InChIKey of methane;4-[[9-[(1R,2S)-2-methylcyclopentyl]-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclohexan-1-ol?

The InChIKey is BQRFAZDZOVOJLD-SFGVZWLQSA-N. The full InChI is InChI=1S/C23H27F3N6O.CH4/c1-12-3-2-4-19(12)32-21-18(11-27-22(31-21)28-14-5-7-15(33)8-6-14)29-23(32)30-20-16(25)9-13(24)10-17(20)26;/h9-12,14-15,19,33H,2-8H2,1H3,(H,29,30)(H,27,28,31);1H4/t12-,14?,15?,19+;/m0./s1.

What are the key properties of methane;4-[[9-[(1R,2S)-2-methylcyclopentyl]-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclohexan-1-ol?

methane;4-[[9-[(1R,2S)-2-methylcyclopentyl]-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclohexan-1-ol has a molecular weight of 476.55 g/mol, XLogP of 5.70, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methane;4-[[9-[(1R,2S)-2-methylcyclopentyl]-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 157432204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).