[1-hydroxy-4-[2-(propan-2-ylamino)-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexyl]-morpholin-4-ylmethanone;methane

C26H34F3N7O3 — CID 159640761

IUPAC[1-hydroxy-4-[2-(propan-2-ylamino)-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexyl]-morpholin-4-ylmethanone;methane
SMILESC.CC(C)Nc1ncc2nc(Nc3c(F)cc(F)cc3F)n(C3CCC(O)(C(=O)N4CCOCC4)CC3)c2n1
InChIInChI=1S/C25H30F3N7O3.CH4/c1-14(2)30-23-29-13-19-21(33-23)35(24(31-19)32-20-17(27)11-15(26)12-18(20)28)16-3-5-25(37,6-4-16)22(36)34-7-9-38-10-8-34;/h11-14,16,37H,3-10H2,1-2H3,(H,31,32)(H,29,30,33);1H4
InChIKeyMQICLFXFQPJERA-UHFFFAOYSA-N
MW549.60 g/mol
LogP4.15
Rot. Bonds6

About [1-hydroxy-4-[2-(propan-2-ylamino)-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexyl]-morpholin-4-ylmethanone;methane

[1-hydroxy-4-[2-(propan-2-ylamino)-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexyl]-morpholin-4-ylmethanone;methane (PubChem CID 159640761) has the molecular formula C26H34F3N7O3 and a molecular weight of 549.60 g/mol. Its IUPAC name is [1-hydroxy-4-[2-(propan-2-ylamino)-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexyl]-morpholin-4-ylmethanone;methane.

Molecular Properties

Compound Name[1-hydroxy-4-[2-(propan-2-ylamino)-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexyl]-morpholin-4-ylmethanone;methane
PubChem CID159640761
Molecular FormulaC26H34F3N7O3
Molecular Weight549.60 g/mol
Exact Mass549.27
IUPAC Name[1-hydroxy-4-[2-(propan-2-ylamino)-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexyl]-morpholin-4-ylmethanone;methane
SMILESC.CC(C)Nc1ncc2nc(Nc3c(F)cc(F)cc3F)n(C3CCC(O)(C(=O)N4CCOCC4)CC3)c2n1
InChIInChI=1S/C25H30F3N7O3.CH4/c1-14(2)30-23-29-13-19-21(33-23)35(24(31-19)32-20-17(27)11-15(26)12-18(20)28)16-3-5-25(37,6-4-16)22(36)34-7-9-38-10-8-34;/h11-14,16,37H,3-10H2,1-2H3,(H,31,32)(H,29,30,33);1H4
InChIKeyMQICLFXFQPJERA-UHFFFAOYSA-N
XLogP4.15
TPSA117.43 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.60
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

[2-(hydroxymethyl)pyrrolidin-1-yl]-[1-hydroxy-4-[2-(propan-2-ylamino)-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexyl]methanone
CID 76572988
ethane;4-[2-(propan-2-ylamino)-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexane-1-carboxamide
CID 145061306
N-cyclopentyl-1-hydroxy-4-[2-(propylamino)-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexane-1-carboxamide
CID 66672550
morpholin-4-yl-[4-[[9-[(3S)-oxolan-3-yl]-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclohexyl]methanone
CID 70331048
ethyl 1-methyl-4-[2-(oxan-4-ylamino)-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexane-1-carboxylate
CID 126569389
N-cyclopropyl-4-[8-(2,6-difluoroanilino)-2-(propan-2-ylamino)purin-9-yl]cyclohexane-1-carboxamide;methane
CID 159863838
4-[2-(oxepan-4-ylamino)-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexane-1-carboxamide
CID 121253376
[(3R)-3-hydroxypyrrolidin-1-yl]-[4-[2-(oxolan-3-ylamino)-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexyl]methanone;methane
CID 159821022
ethane;9-(oxan-4-yl)-2-N-phenyl-8-N-(2,4,6-trifluorophenyl)purine-2,8-diamine
CID 168982679
4-[2-[[(3R)-3-hydroxy-4,4-dimethylcyclohexyl]amino]-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexane-1-carboxamide
CID 121261058
[4-[2-amino-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexyl]-pyrrolidin-1-ylmethanone
CID 143262342
4-[2-[[(3R)-3-methyloxan-4-yl]amino]-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexane-1-carboxamide
CID 121261120

Frequently Asked Questions

What is the IUPAC name of [1-hydroxy-4-[2-(propan-2-ylamino)-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexyl]-morpholin-4-ylmethanone;methane?
The IUPAC name of [1-hydroxy-4-[2-(propan-2-ylamino)-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexyl]-morpholin-4-ylmethanone;methane (CID 159640761) is [1-hydroxy-4-[2-(propan-2-ylamino)-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexyl]-morpholin-4-ylmethanone;methane.
What is the SMILES notation for [1-hydroxy-4-[2-(propan-2-ylamino)-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexyl]-morpholin-4-ylmethanone;methane?
The canonical SMILES for [1-hydroxy-4-[2-(propan-2-ylamino)-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexyl]-morpholin-4-ylmethanone;methane is C.CC(C)Nc1ncc2nc(Nc3c(F)cc(F)cc3F)n(C3CCC(O)(C(=O)N4CCOCC4)CC3)c2n1.
What is the InChIKey of [1-hydroxy-4-[2-(propan-2-ylamino)-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexyl]-morpholin-4-ylmethanone;methane?
The InChIKey is MQICLFXFQPJERA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F3N7O3.CH4/c1-14(2)30-23-29-13-19-21(33-23)35(24(31-19)32-20-17(27)11-15(26)12-18(20)28)16-3-5-25(37,6-4-16)22(36)34-7-9-38-10-8-34;/h11-14,16,37H,3-10H2,1-2H3,(H,31,32)(H,29,30,33);1H4.
What are the key properties of [1-hydroxy-4-[2-(propan-2-ylamino)-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexyl]-morpholin-4-ylmethanone;methane?
[1-hydroxy-4-[2-(propan-2-ylamino)-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexyl]-morpholin-4-ylmethanone;methane has a molecular weight of 549.60 g/mol, XLogP of 4.15, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-hydroxy-4-[2-(propan-2-ylamino)-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexyl]-morpholin-4-ylmethanone;methane is sourced from PubChem (CID 159640761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).