5-[4-[6,7-dimethyl-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]pteridin-2-yl]-6-methylmorpholin-2-yl]-1-methylpyridin-2-one

C23H22F3N7O2S — CID 177138003

IUPAC5-[4-[6,7-dimethyl-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]pteridin-2-yl]-6-methylmorpholin-2-yl]-1-methylpyridin-2-one
SMILESCc1nc2nc(N3CC(C)OC(c4ccc(=O)n(C)c4)C3)nc(-c3cnc(C(F)(F)F)s3)c2nc1C
InChIInChI=1S/C23H22F3N7O2S/c1-11-8-33(10-15(35-11)14-5-6-17(34)32(4)9-14)22-30-18(16-7-27-21(36-16)23(24,25)26)19-20(31-22)29-13(3)12(2)28-19/h5-7,9,11,15H,8,10H2,1-4H3
InChIKeyQHCKLAIOEWCCBU-UHFFFAOYSA-N
MW517.54 g/mol
LogP3.84
Rot. Bonds3

About 5-[4-[6,7-dimethyl-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]pteridin-2-yl]-6-methylmorpholin-2-yl]-1-methylpyridin-2-one

5-[4-[6,7-dimethyl-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]pteridin-2-yl]-6-methylmorpholin-2-yl]-1-methylpyridin-2-one (PubChem CID 177138003) has the molecular formula C23H22F3N7O2S and a molecular weight of 517.54 g/mol. Its IUPAC name is 5-[4-[6,7-dimethyl-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]pteridin-2-yl]-6-methylmorpholin-2-yl]-1-methylpyridin-2-one.

Molecular Properties

Compound Name5-[4-[6,7-dimethyl-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]pteridin-2-yl]-6-methylmorpholin-2-yl]-1-methylpyridin-2-one
PubChem CID177138003
Molecular FormulaC23H22F3N7O2S
Molecular Weight517.54 g/mol
Exact Mass517.15
IUPAC Name5-[4-[6,7-dimethyl-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]pteridin-2-yl]-6-methylmorpholin-2-yl]-1-methylpyridin-2-one
SMILESCc1nc2nc(N3CC(C)OC(c4ccc(=O)n(C)c4)C3)nc(-c3cnc(C(F)(F)F)s3)c2nc1C
InChIInChI=1S/C23H22F3N7O2S/c1-11-8-33(10-15(35-11)14-5-6-17(34)32(4)9-14)22-30-18(16-7-27-21(36-16)23(24,25)26)19-20(31-22)29-13(3)12(2)28-19/h5-7,9,11,15H,8,10H2,1-4H3
InChIKeyQHCKLAIOEWCCBU-UHFFFAOYSA-N
XLogP3.84
TPSA98.92 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.54
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

(2R,6R)-2-(1-cyclopropylpyrazol-4-yl)-4-[6,7-dimethyl-4-(5-methylthiophen-2-yl)pteridin-2-yl]-6-methylmorpholine
CID 166121862
(2R,6S)-4-[4-(2,4-difluorophenyl)-6,7-dimethylpteridin-2-yl]-2-methyl-6-(1-methylpyrazol-4-yl)morpholine
CID 166121706
(2S,6R)-2-(1-cyclopropylpyrazol-4-yl)-4-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-6,7-dimethylpteridin-2-yl]-6-methylmorpholine
CID 166122547
5-[(2R,4S,6R)-4-[6,7-dimethyl-4-[3-(trifluoromethyl)cyclobuta-1,2-dien-1-yl]pteridin-2-yl]-6-methyloxan-2-yl]-1-methylpyridin-2-one
CID 177138458
(2R,6R)-4-[4-(4-chloro-2-fluorophenyl)-6,7-dimethylpteridin-2-yl]-2-(1-cyclopropylpyrazol-4-yl)-6-methylmorpholine
CID 157045344
(2R,6S)-4-[4-(4-chloro-2-fluorophenyl)-6,7-dimethylpteridin-2-yl]-2-(1-cyclopropylpyrazol-4-yl)-6-methylmorpholine
CID 157044918
(2S,6R)-2-(1-cyclopropylpyrazol-4-yl)-4-[6,7-dimethyl-4-[3-(trifluoromethyl)cyclobutyl]pteridin-2-yl]-6-methylmorpholine
CID 166121638
2-(1-cyclopropylpyrazol-4-yl)-4-[6,7-dimethyl-4-(1,1,4-trifluoro-2,3-dihydroinden-5-yl)pteridin-2-yl]-6-methylmorpholine
CID 166121392
(2R,6R)-2-methyl-6-phenyl-4-[4-(trifluoromethyl)pyrimidin-2-yl]morpholine
CID 100841353
(2R,6R)-4-(4-cyclobutyl-6,7-dimethylpteridin-2-yl)-2-(1-cyclopropylpyrazol-4-yl)-6-methylmorpholine
CID 166121712
(2S,6R)-2-cyclopropyl-6-[1-(difluoromethyl)pyrazol-4-yl]-4-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-6,7-dimethylpteridin-2-yl]morpholine
CID 166121777
(2S,6R)-2-(1-cyclopropylpyrazol-4-yl)-4-[4-(2,4-difluorophenyl)-6,7-bis(trideuteriomethyl)pteridin-2-yl]-6-methylmorpholine
CID 166121864

Frequently Asked Questions

What is the IUPAC name of 5-[4-[6,7-dimethyl-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]pteridin-2-yl]-6-methylmorpholin-2-yl]-1-methylpyridin-2-one?
The IUPAC name of 5-[4-[6,7-dimethyl-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]pteridin-2-yl]-6-methylmorpholin-2-yl]-1-methylpyridin-2-one (CID 177138003) is 5-[4-[6,7-dimethyl-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]pteridin-2-yl]-6-methylmorpholin-2-yl]-1-methylpyridin-2-one.
What is the SMILES notation for 5-[4-[6,7-dimethyl-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]pteridin-2-yl]-6-methylmorpholin-2-yl]-1-methylpyridin-2-one?
The canonical SMILES for 5-[4-[6,7-dimethyl-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]pteridin-2-yl]-6-methylmorpholin-2-yl]-1-methylpyridin-2-one is Cc1nc2nc(N3CC(C)OC(c4ccc(=O)n(C)c4)C3)nc(-c3cnc(C(F)(F)F)s3)c2nc1C.
What is the InChIKey of 5-[4-[6,7-dimethyl-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]pteridin-2-yl]-6-methylmorpholin-2-yl]-1-methylpyridin-2-one?
The InChIKey is QHCKLAIOEWCCBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N7O2S/c1-11-8-33(10-15(35-11)14-5-6-17(34)32(4)9-14)22-30-18(16-7-27-21(36-16)23(24,25)26)19-20(31-22)29-13(3)12(2)28-19/h5-7,9,11,15H,8,10H2,1-4H3.
What are the key properties of 5-[4-[6,7-dimethyl-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]pteridin-2-yl]-6-methylmorpholin-2-yl]-1-methylpyridin-2-one?
5-[4-[6,7-dimethyl-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]pteridin-2-yl]-6-methylmorpholin-2-yl]-1-methylpyridin-2-one has a molecular weight of 517.54 g/mol, XLogP of 3.84, 3 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[6,7-dimethyl-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]pteridin-2-yl]-6-methylmorpholin-2-yl]-1-methylpyridin-2-one is sourced from PubChem (CID 177138003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).