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

C23H32F3N5O2 — CID 157223329

IUPAC5,8-diethyl-2-[[3-[(3,4,5-trifluorophenoxy)methyl]cyclobutyl]amino]-7H-pteridin-6-one;methane
SMILESC.C.CCN1CC(=O)N(CC)c2cnc(NC3CC(COc4cc(F)c(F)c(F)c4)C3)nc21
InChIInChI=1S/C21H24F3N5O2.2CH4/c1-3-28-10-18(30)29(4-2)17-9-25-21(27-20(17)28)26-13-5-12(6-13)11-31-14-7-15(22)19(24)16(23)8-14;;/h7-9,12-13H,3-6,10-11H2,1-2H3,(H,25,26,27);2*1H4
InChIKeyATGDUUWQSBHFEG-UHFFFAOYSA-N
MW467.54 g/mol
LogP4.63
Rot. Bonds7

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

5,8-diethyl-2-[[3-[(3,4,5-trifluorophenoxy)methyl]cyclobutyl]amino]-7H-pteridin-6-one;methane (PubChem CID 157223329) has the molecular formula C23H32F3N5O2 and a molecular weight of 467.54 g/mol. Its IUPAC name is 5,8-diethyl-2-[[3-[(3,4,5-trifluorophenoxy)methyl]cyclobutyl]amino]-7H-pteridin-6-one;methane.

Molecular Properties

Compound Name5,8-diethyl-2-[[3-[(3,4,5-trifluorophenoxy)methyl]cyclobutyl]amino]-7H-pteridin-6-one;methane
PubChem CID157223329
Molecular FormulaC23H32F3N5O2
Molecular Weight467.54 g/mol
Exact Mass467.25
IUPAC Name5,8-diethyl-2-[[3-[(3,4,5-trifluorophenoxy)methyl]cyclobutyl]amino]-7H-pteridin-6-one;methane
SMILESC.C.CCN1CC(=O)N(CC)c2cnc(NC3CC(COc4cc(F)c(F)c(F)c4)C3)nc21
InChIInChI=1S/C21H24F3N5O2.2CH4/c1-3-28-10-18(30)29(4-2)17-9-25-21(27-20(17)28)26-13-5-12(6-13)11-31-14-7-15(22)19(24)16(23)8-14;;/h7-9,12-13H,3-6,10-11H2,1-2H3,(H,25,26,27);2*1H4
InChIKeyATGDUUWQSBHFEG-UHFFFAOYSA-N
XLogP4.63
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.54
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 5,8-diethyl-2-[[3-[(3,4,5-trifluorophenoxy)methyl]cyclobutyl]amino]-7H-pteridin-6-one;methane with MolForge

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Related Compounds

5,8-diethyl-2-[[3-[4-(trifluoromethoxy)phenyl]cyclobutyl]amino]-7H-pteridin-6-one;methane
CID 159013776
5,8-diethyl-2-[[(1R,3S)-3-(3,4,5-trifluorophenoxy)cyclopentyl]methyl]-7H-pteridin-6-one;sulfane
CID 159764589
2-[[3-[(3,4-difluorophenyl)methyl]cyclobutyl]methyl]-5,8-diethyl-7H-pteridin-6-one
CID 159081709
(7S)-4,7,8-trimethyl-2-[[(3S,5R)-5-[(3,4,5-trifluorophenoxy)methyl]oxolan-3-yl]amino]-5,7-dihydropteridin-6-one;(7S)-4,7,8-trimethyl-2-[[(3R,5S)-5-[(3,4,5-trifluorophenoxy)methyl]oxolan-3-yl]amino]-5,7-dihydropteridin-6-one
CID 159412214
(7S)-4,7,8-trimethyl-2-[[(3S,5S)-5-[(3,4,5-trifluorophenoxy)methyl]oxolan-3-yl]amino]-5,7-dihydropteridin-6-one
CID 146195233
4,8-dimethyl-2-[[3-[[6-(trifluoromethyl)-3-pyridinyl]oxymethyl]cyclobutyl]amino]-5,7-dihydropteridin-6-one;propane
CID 153355594
7-[[3-(3,4-difluorophenoxy)cyclobutyl]methyl]-4-ethyl-1-methyl-2H-pyrido[3,4-b]pyrazin-3-one;methane
CID 159296559
7-[(4-aminocyclohexyl)amino]-3-(3-ethoxy-2,6-difluoro-5-hydroxyphenyl)-1-ethyl-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 18445057
7-(methoxymethyl)-4,7,8-trimethyl-2-[[3-(3,4,5-trifluorophenoxy)cyclobutyl]amino]-5H-pteridin-6-one
CID 146195117
(7R)-7-(hydroxymethyl)-4,8-dimethyl-2-[[3-(3,4,5-trifluorophenoxy)cyclobutyl]amino]-5,7-dihydropteridin-6-one;methane
CID 161040999
2-(3-amino-5-methylsulfonylanilino)-5-ethyl-8-propan-2-yl-7H-pteridin-6-one
CID 69090294
3-(2-chloro-3-ethoxy-6-fluoro-5-methoxyphenyl)-7-[[4-(dimethylamino)cyclohexyl]amino]-1-ethyl-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 18445107

Frequently Asked Questions

What is the IUPAC name of 5,8-diethyl-2-[[3-[(3,4,5-trifluorophenoxy)methyl]cyclobutyl]amino]-7H-pteridin-6-one;methane?
The IUPAC name of 5,8-diethyl-2-[[3-[(3,4,5-trifluorophenoxy)methyl]cyclobutyl]amino]-7H-pteridin-6-one;methane (CID 157223329) is 5,8-diethyl-2-[[3-[(3,4,5-trifluorophenoxy)methyl]cyclobutyl]amino]-7H-pteridin-6-one;methane.
What is the SMILES notation for 5,8-diethyl-2-[[3-[(3,4,5-trifluorophenoxy)methyl]cyclobutyl]amino]-7H-pteridin-6-one;methane?
The canonical SMILES for 5,8-diethyl-2-[[3-[(3,4,5-trifluorophenoxy)methyl]cyclobutyl]amino]-7H-pteridin-6-one;methane is C.C.CCN1CC(=O)N(CC)c2cnc(NC3CC(COc4cc(F)c(F)c(F)c4)C3)nc21.
What is the InChIKey of 5,8-diethyl-2-[[3-[(3,4,5-trifluorophenoxy)methyl]cyclobutyl]amino]-7H-pteridin-6-one;methane?
The InChIKey is ATGDUUWQSBHFEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N5O2.2CH4/c1-3-28-10-18(30)29(4-2)17-9-25-21(27-20(17)28)26-13-5-12(6-13)11-31-14-7-15(22)19(24)16(23)8-14;;/h7-9,12-13H,3-6,10-11H2,1-2H3,(H,25,26,27);2*1H4.
What are the key properties of 5,8-diethyl-2-[[3-[(3,4,5-trifluorophenoxy)methyl]cyclobutyl]amino]-7H-pteridin-6-one;methane?
5,8-diethyl-2-[[3-[(3,4,5-trifluorophenoxy)methyl]cyclobutyl]amino]-7H-pteridin-6-one;methane has a molecular weight of 467.54 g/mol, XLogP of 4.63, 7 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-[(3,4,5-trifluorophenoxy)methyl]cyclobutyl]amino]-7H-pteridin-6-one;methane is sourced from PubChem (CID 157223329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).