5,8-diethyl-2-[[3-[4-(trifluoromethoxy)phenyl]cyclobutyl]amino]-7H-pteridin-6-one;methane

C23H32F3N5O2 — CID 159013776

IUPAC5,8-diethyl-2-[[3-[4-(trifluoromethoxy)phenyl]cyclobutyl]amino]-7H-pteridin-6-one;methane
SMILESC.C.CCN1CC(=O)N(CC)c2cnc(NC3CC(c4ccc(OC(F)(F)F)cc4)C3)nc21
InChIInChI=1S/C21H24F3N5O2.2CH4/c1-3-28-12-18(30)29(4-2)17-11-25-20(27-19(17)28)26-15-9-14(10-15)13-5-7-16(8-6-13)31-21(22,23)24;;/h5-8,11,14-15H,3-4,9-10,12H2,1-2H3,(H,25,26,27);2*1H4
InChIKeyJSVCPINKRLFWOF-UHFFFAOYSA-N
MW467.54 g/mol
LogP5.20
Rot. Bonds6

About 5,8-diethyl-2-[[3-[4-(trifluoromethoxy)phenyl]cyclobutyl]amino]-7H-pteridin-6-one;methane

5,8-diethyl-2-[[3-[4-(trifluoromethoxy)phenyl]cyclobutyl]amino]-7H-pteridin-6-one;methane (PubChem CID 159013776) has the molecular formula C23H32F3N5O2 and a molecular weight of 467.54 g/mol. Its IUPAC name is 5,8-diethyl-2-[[3-[4-(trifluoromethoxy)phenyl]cyclobutyl]amino]-7H-pteridin-6-one;methane.

Molecular Properties

Compound Name5,8-diethyl-2-[[3-[4-(trifluoromethoxy)phenyl]cyclobutyl]amino]-7H-pteridin-6-one;methane
PubChem CID159013776
Molecular FormulaC23H32F3N5O2
Molecular Weight467.54 g/mol
Exact Mass467.25
IUPAC Name5,8-diethyl-2-[[3-[4-(trifluoromethoxy)phenyl]cyclobutyl]amino]-7H-pteridin-6-one;methane
SMILESC.C.CCN1CC(=O)N(CC)c2cnc(NC3CC(c4ccc(OC(F)(F)F)cc4)C3)nc21
InChIInChI=1S/C21H24F3N5O2.2CH4/c1-3-28-12-18(30)29(4-2)17-11-25-20(27-19(17)28)26-15-9-14(10-15)13-5-7-16(8-6-13)31-21(22,23)24;;/h5-8,11,14-15H,3-4,9-10,12H2,1-2H3,(H,25,26,27);2*1H4
InChIKeyJSVCPINKRLFWOF-UHFFFAOYSA-N
XLogP5.20
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.54
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5,8-diethyl-2-[[3-[(3,4,5-trifluorophenoxy)methyl]cyclobutyl]amino]-7H-pteridin-6-one;methane
CID 157223329
1-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]-4-(trifluoromethoxy)benzene
CID 19695352
1-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]ethanone
CID 159374732
1-[1-hydroxy-4-[4-(trifluoromethoxy)phenyl]cyclohexyl]ethanone
CID 134257812
methane;(7S)-4,7,8-trimethyl-2-[[3-[4-(trifluoromethoxy)phenyl]cyclobutyl]methyl]-5,7-dihydropteridin-6-one
CID 167573844
2-(methoxymethyl)-9-methyl-7-[3-[4-(trifluoromethoxy)phenyl]azetidine-1-carbonyl]-8H-purine-8-carbaldehyde
CID 175274119
1-propyl-3-[4-(trifluoromethoxy)phenyl]imidazolidine-2,4-dione
CID 115564944
1-(4-fluorocyclohexyl)-4-(trifluoromethoxy)benzene
CID 23539864
4,8-dimethyl-2-[[3-[[6-(trifluoromethyl)-3-pyridinyl]oxymethyl]cyclobutyl]amino]-5,7-dihydropteridin-6-one;propane
CID 153355594
5-[[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]amino]-2H-triazole-4-carboxylic acid
CID 155250183
4-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]cyclohexan-1-one
CID 67758972
(7S)-8-ethyl-7-[(1S)-1-hydroxyethyl]-4-methyl-2-[[3-[[6-(trifluoromethyl)-3-pyridinyl]oxy]cyclobutyl]amino]-5,7-dihydropteridin-6-one
CID 146202991

Frequently Asked Questions

What is the IUPAC name of 5,8-diethyl-2-[[3-[4-(trifluoromethoxy)phenyl]cyclobutyl]amino]-7H-pteridin-6-one;methane?
The IUPAC name of 5,8-diethyl-2-[[3-[4-(trifluoromethoxy)phenyl]cyclobutyl]amino]-7H-pteridin-6-one;methane (CID 159013776) is 5,8-diethyl-2-[[3-[4-(trifluoromethoxy)phenyl]cyclobutyl]amino]-7H-pteridin-6-one;methane.
What is the SMILES notation for 5,8-diethyl-2-[[3-[4-(trifluoromethoxy)phenyl]cyclobutyl]amino]-7H-pteridin-6-one;methane?
The canonical SMILES for 5,8-diethyl-2-[[3-[4-(trifluoromethoxy)phenyl]cyclobutyl]amino]-7H-pteridin-6-one;methane is C.C.CCN1CC(=O)N(CC)c2cnc(NC3CC(c4ccc(OC(F)(F)F)cc4)C3)nc21.
What is the InChIKey of 5,8-diethyl-2-[[3-[4-(trifluoromethoxy)phenyl]cyclobutyl]amino]-7H-pteridin-6-one;methane?
The InChIKey is JSVCPINKRLFWOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N5O2.2CH4/c1-3-28-12-18(30)29(4-2)17-11-25-20(27-19(17)28)26-15-9-14(10-15)13-5-7-16(8-6-13)31-21(22,23)24;;/h5-8,11,14-15H,3-4,9-10,12H2,1-2H3,(H,25,26,27);2*1H4.
What are the key properties of 5,8-diethyl-2-[[3-[4-(trifluoromethoxy)phenyl]cyclobutyl]amino]-7H-pteridin-6-one;methane?
5,8-diethyl-2-[[3-[4-(trifluoromethoxy)phenyl]cyclobutyl]amino]-7H-pteridin-6-one;methane has a molecular weight of 467.54 g/mol, XLogP of 5.20, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8-diethyl-2-[[3-[4-(trifluoromethoxy)phenyl]cyclobutyl]amino]-7H-pteridin-6-one;methane is sourced from PubChem (CID 159013776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).