4-[2-(propan-2-ylamino)-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexane-1-carboxamide

C21H24F3N7O — CID 57398023

IUPAC4-[2-(propan-2-ylamino)-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexane-1-carboxamide
SMILESCC(C)Nc1ncc2nc(Nc3c(F)cc(F)cc3F)n(C3CCC(C(N)=O)CC3)c2n1
InChIInChI=1S/C21H24F3N7O/c1-10(2)27-20-26-9-16-19(30-20)31(13-5-3-11(4-6-13)18(25)32)21(28-16)29-17-14(23)7-12(22)8-15(17)24/h7-11,13H,3-6H2,1-2H3,(H2,25,32)(H,28,29)(H,26,27,30)
InChIKeyVYOMWAWIBCGOKB-UHFFFAOYSA-N
MW447.47 g/mol
LogP4.02
Rot. Bonds6

About 4-[2-(propan-2-ylamino)-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexane-1-carboxamide

4-[2-(propan-2-ylamino)-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexane-1-carboxamide (PubChem CID 57398023) has the molecular formula C21H24F3N7O and a molecular weight of 447.47 g/mol. Its IUPAC name is 4-[2-(propan-2-ylamino)-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[2-(propan-2-ylamino)-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexane-1-carboxamide
PubChem CID57398023
Molecular FormulaC21H24F3N7O
Molecular Weight447.47 g/mol
Exact Mass447.20
IUPAC Name4-[2-(propan-2-ylamino)-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexane-1-carboxamide
SMILESCC(C)Nc1ncc2nc(Nc3c(F)cc(F)cc3F)n(C3CCC(C(N)=O)CC3)c2n1
InChIInChI=1S/C21H24F3N7O/c1-10(2)27-20-26-9-16-19(30-20)31(13-5-3-11(4-6-13)18(25)32)21(28-16)29-17-14(23)7-12(22)8-15(17)24/h7-11,13H,3-6H2,1-2H3,(H2,25,32)(H,28,29)(H,26,27,30)
InChIKeyVYOMWAWIBCGOKB-UHFFFAOYSA-N
XLogP4.02
TPSA110.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.47
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(propan-2-ylamino)-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexane-1-carboxamide?
The IUPAC name of 4-[2-(propan-2-ylamino)-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexane-1-carboxamide (CID 57398023) is 4-[2-(propan-2-ylamino)-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-[2-(propan-2-ylamino)-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-[2-(propan-2-ylamino)-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexane-1-carboxamide is CC(C)Nc1ncc2nc(Nc3c(F)cc(F)cc3F)n(C3CCC(C(N)=O)CC3)c2n1.
What is the InChIKey of 4-[2-(propan-2-ylamino)-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexane-1-carboxamide?
The InChIKey is VYOMWAWIBCGOKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N7O/c1-10(2)27-20-26-9-16-19(30-20)31(13-5-3-11(4-6-13)18(25)32)21(28-16)29-17-14(23)7-12(22)8-15(17)24/h7-11,13H,3-6H2,1-2H3,(H2,25,32)(H,28,29)(H,26,27,30).
What are the key properties of 4-[2-(propan-2-ylamino)-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexane-1-carboxamide?
4-[2-(propan-2-ylamino)-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexane-1-carboxamide has a molecular weight of 447.47 g/mol, XLogP of 4.02, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(propan-2-ylamino)-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 57398023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).