2-cyclopropyl-1-[4-[2-(2-methylpropyl)-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexyl]ethanone

C26H30F3N5O — CID 158633382

IUPAC2-cyclopropyl-1-[4-[2-(2-methylpropyl)-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexyl]ethanone
SMILESCC(C)Cc1ncc2nc(Nc3c(F)cc(F)cc3F)n(C3CCC(C(=O)CC4CC4)CC3)c2n1
InChIInChI=1S/C26H30F3N5O/c1-14(2)9-23-30-13-21-25(32-23)34(18-7-5-16(6-8-18)22(35)10-15-3-4-15)26(31-21)33-24-19(28)11-17(27)12-20(24)29/h11-16,18H,3-10H2,1-2H3,(H,31,33)
InChIKeyHZLSOJXFWWMRAM-UHFFFAOYSA-N
MW485.55 g/mol
LogP6.29
Rot. Bonds8

About 2-cyclopropyl-1-[4-[2-(2-methylpropyl)-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexyl]ethanone

2-cyclopropyl-1-[4-[2-(2-methylpropyl)-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexyl]ethanone (PubChem CID 158633382) has the molecular formula C26H30F3N5O and a molecular weight of 485.55 g/mol. Its IUPAC name is 2-cyclopropyl-1-[4-[2-(2-methylpropyl)-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexyl]ethanone.

Molecular Properties

Compound Name2-cyclopropyl-1-[4-[2-(2-methylpropyl)-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexyl]ethanone
PubChem CID158633382
Molecular FormulaC26H30F3N5O
Molecular Weight485.55 g/mol
Exact Mass485.24
IUPAC Name2-cyclopropyl-1-[4-[2-(2-methylpropyl)-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexyl]ethanone
SMILESCC(C)Cc1ncc2nc(Nc3c(F)cc(F)cc3F)n(C3CCC(C(=O)CC4CC4)CC3)c2n1
InChIInChI=1S/C26H30F3N5O/c1-14(2)9-23-30-13-21-25(32-23)34(18-7-5-16(6-8-18)22(35)10-15-3-4-15)26(31-21)33-24-19(28)11-17(27)12-20(24)29/h11-16,18H,3-10H2,1-2H3,(H,31,33)
InChIKeyHZLSOJXFWWMRAM-UHFFFAOYSA-N
XLogP6.29
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.55
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-cyclopropyl-1-[4-[2-(2-methylpropyl)-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexyl]ethanone with MolForge

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Related Compounds

ethane;4-[2-(propan-2-ylamino)-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexane-1-carboxamide
CID 145061306
[4-[2-amino-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexyl]-pyrrolidin-1-ylmethanone
CID 143262342
4-[2-[[(1S,2S)-2-hydroxycyclopentyl]amino]-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexane-1-carboxamide
CID 121253246
4-[8-(2-chloro-4,6-difluoroanilino)-2-[[(2R)-1-hydroxypropan-2-yl]amino]purin-9-yl]cyclohexane-1-carboxamide
CID 121253342
4-[[9-[(1S,2R)-2-methylcyclopentyl]-8-(2,4,6-trifluoroanilino)purin-2-yl]methyl]cyclohexan-1-ol
CID 162207109
4-[2-[[(3R)-3-hydroxy-4,4-dimethylcyclohexyl]amino]-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexane-1-carboxamide
CID 121261058
[4-[8-(2,4-difluoroanilino)-2-[(4-hydroxycyclohexyl)methyl]purin-9-yl]cyclohexyl]-pyrrolidin-1-ylmethanone
CID 146784670
4-[2-[[(3R)-3-methyloxan-4-yl]amino]-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexane-1-carboxamide
CID 121261120
4-[2-(oxepan-4-ylamino)-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexane-1-carboxamide
CID 121253376
4-[2-[[(3S)-3-hydroxycyclohexyl]amino]-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexane-1-carboxamide
CID 121261091
(4R)-1-[4-[8-(2-fluoroanilino)-2-[(4-hydroxycyclohexyl)methyl]purin-9-yl]cyclohexyl]-4,5-dihydroxypentan-1-one
CID 148888789
4-[8-(2,4-difluoroanilino)-2-[(4-methoxyphenyl)methyl]purin-9-yl]cyclohexane-1-carboxylic acid
CID 161365408

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-1-[4-[2-(2-methylpropyl)-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexyl]ethanone?
The IUPAC name of 2-cyclopropyl-1-[4-[2-(2-methylpropyl)-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexyl]ethanone (CID 158633382) is 2-cyclopropyl-1-[4-[2-(2-methylpropyl)-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexyl]ethanone.
What is the SMILES notation for 2-cyclopropyl-1-[4-[2-(2-methylpropyl)-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexyl]ethanone?
The canonical SMILES for 2-cyclopropyl-1-[4-[2-(2-methylpropyl)-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexyl]ethanone is CC(C)Cc1ncc2nc(Nc3c(F)cc(F)cc3F)n(C3CCC(C(=O)CC4CC4)CC3)c2n1.
What is the InChIKey of 2-cyclopropyl-1-[4-[2-(2-methylpropyl)-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexyl]ethanone?
The InChIKey is HZLSOJXFWWMRAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F3N5O/c1-14(2)9-23-30-13-21-25(32-23)34(18-7-5-16(6-8-18)22(35)10-15-3-4-15)26(31-21)33-24-19(28)11-17(27)12-20(24)29/h11-16,18H,3-10H2,1-2H3,(H,31,33).
What are the key properties of 2-cyclopropyl-1-[4-[2-(2-methylpropyl)-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexyl]ethanone?
2-cyclopropyl-1-[4-[2-(2-methylpropyl)-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexyl]ethanone has a molecular weight of 485.55 g/mol, XLogP of 6.29, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-1-[4-[2-(2-methylpropyl)-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexyl]ethanone is sourced from PubChem (CID 158633382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).