4-[3-methyl-6-[(2S)-2-(1-methylpyrazol-4-yl)morpholin-4-yl]-4-oxo-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-8-yl]benzonitrile

C23H19F3N8O2 — CID 176824877

IUPAC4-[3-methyl-6-[(2S)-2-(1-methylpyrazol-4-yl)morpholin-4-yl]-4-oxo-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-8-yl]benzonitrile
SMILESCn1cc([C@H]2CN(c3nc(-c4ccc(C#N)cc4)c4nc(C(F)(F)F)n(C)c(=O)c4n3)CCO2)cn1
InChIInChI=1S/C23H19F3N8O2/c1-32-11-15(10-28-32)16-12-34(7-8-36-16)22-30-17(14-5-3-13(9-27)4-6-14)18-19(31-22)20(35)33(2)21(29-18)23(24,25)26/h3-6,10-11,16H,7-8,12H2,1-2H3/t16-/m1/s1
InChIKeyXDBPNUFGPYVNEI-MRXNPFEDSA-N
MW496.45 g/mol
LogP2.59
Rot. Bonds3

About 4-[3-methyl-6-[(2S)-2-(1-methylpyrazol-4-yl)morpholin-4-yl]-4-oxo-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-8-yl]benzonitrile

4-[3-methyl-6-[(2S)-2-(1-methylpyrazol-4-yl)morpholin-4-yl]-4-oxo-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-8-yl]benzonitrile (PubChem CID 176824877) has the molecular formula C23H19F3N8O2 and a molecular weight of 496.45 g/mol. Its IUPAC name is 4-[3-methyl-6-[(2S)-2-(1-methylpyrazol-4-yl)morpholin-4-yl]-4-oxo-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-8-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-methyl-6-[(2S)-2-(1-methylpyrazol-4-yl)morpholin-4-yl]-4-oxo-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-8-yl]benzonitrile
PubChem CID176824877
Molecular FormulaC23H19F3N8O2
Molecular Weight496.45 g/mol
Exact Mass496.16
IUPAC Name4-[3-methyl-6-[(2S)-2-(1-methylpyrazol-4-yl)morpholin-4-yl]-4-oxo-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-8-yl]benzonitrile
SMILESCn1cc([C@H]2CN(c3nc(-c4ccc(C#N)cc4)c4nc(C(F)(F)F)n(C)c(=O)c4n3)CCO2)cn1
InChIInChI=1S/C23H19F3N8O2/c1-32-11-15(10-28-32)16-12-34(7-8-36-16)22-30-17(14-5-3-13(9-27)4-6-14)18-19(31-22)20(35)33(2)21(29-18)23(24,25)26/h3-6,10-11,16H,7-8,12H2,1-2H3/t16-/m1/s1
InChIKeyXDBPNUFGPYVNEI-MRXNPFEDSA-N
XLogP2.59
TPSA114.75 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.45
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

4-[3-methyl-6-[(2R)-2-(1-methylpyrazol-4-yl)morpholin-4-yl]-4-oxo-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-8-yl]benzonitrile
CID 176824867
3-fluoro-4-[6-[2-(2-methoxy-4-pyridinyl)morpholin-4-yl]-3-methyl-4-oxo-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-8-yl]benzonitrile
CID 176824919
8-(2-chloro-4-fluorophenyl)-2,3-dimethyl-6-[2-(1-methylpyrazol-4-yl)morpholin-4-yl]pyrimido[5,4-d]pyrimidin-4-one
CID 170711645
8-(4-chlorophenyl)-3-methyl-6-[(4R)-2-(1-methylpyrazol-4-yl)oxan-4-yl]-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-4-one
CID 172612101
2,3-dimethyl-6-[(2S)-2-(1-methylpyrazol-4-yl)morpholin-4-yl]-8-[6-(trifluoromethyl)-3-pyridinyl]pyrido[3,4-d]pyrimidin-4-one
CID 170711533
8-(4-chlorophenyl)-3-methyl-6-[2-(1-methylpyrazol-4-yl)oxan-4-yl]-2-(trifluoromethyl)pyrido[3,4-d]pyrimidin-4-one
CID 172612161
(2S)-4-[6,7-dimethyl-4-(6-methyl-3-pyridinyl)pteridin-2-yl]-2-(1-methylpyrazol-4-yl)morpholine
CID 157045160
8-(2,2-difluorospiro[3.3]heptan-6-yl)-2,3-dimethyl-6-[2-(1-methylpyrazol-4-yl)morpholin-4-yl]pyrimido[5,4-d]pyrimidin-4-one
CID 170711550
3-fluoro-4-[3-methyl-6-[(2S,4S,6S)-2-methyl-6-(1-methylpyrazol-4-yl)oxan-4-yl]-4-oxo-2-(trifluoromethyl)pyrido[3,4-d]pyrimidin-8-yl]benzonitrile
CID 177168659
4-[6,7-dimethyl-4-(3,3,3-trifluoropropyl)pteridin-2-yl]-2-(1-methylpyrazol-4-yl)morpholine
CID 157044853
(2S)-4-[6,7-dimethyl-4-[3-(trifluoromethyl)azetidin-1-yl]pteridin-2-yl]-2-(1-methylpyrazol-4-yl)morpholine
CID 157045404
5-[1-[8-(4-cyano-2-fluorophenyl)-3-methyl-4-oxo-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-6-yl]azetidin-3-yl]oxypyrazine-2-carbonitrile
CID 176824841

Frequently Asked Questions

What is the IUPAC name of 4-[3-methyl-6-[(2S)-2-(1-methylpyrazol-4-yl)morpholin-4-yl]-4-oxo-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-8-yl]benzonitrile?
The IUPAC name of 4-[3-methyl-6-[(2S)-2-(1-methylpyrazol-4-yl)morpholin-4-yl]-4-oxo-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-8-yl]benzonitrile (CID 176824877) is 4-[3-methyl-6-[(2S)-2-(1-methylpyrazol-4-yl)morpholin-4-yl]-4-oxo-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-8-yl]benzonitrile.
What is the SMILES notation for 4-[3-methyl-6-[(2S)-2-(1-methylpyrazol-4-yl)morpholin-4-yl]-4-oxo-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-8-yl]benzonitrile?
The canonical SMILES for 4-[3-methyl-6-[(2S)-2-(1-methylpyrazol-4-yl)morpholin-4-yl]-4-oxo-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-8-yl]benzonitrile is Cn1cc([C@H]2CN(c3nc(-c4ccc(C#N)cc4)c4nc(C(F)(F)F)n(C)c(=O)c4n3)CCO2)cn1.
What is the InChIKey of 4-[3-methyl-6-[(2S)-2-(1-methylpyrazol-4-yl)morpholin-4-yl]-4-oxo-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-8-yl]benzonitrile?
The InChIKey is XDBPNUFGPYVNEI-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H19F3N8O2/c1-32-11-15(10-28-32)16-12-34(7-8-36-16)22-30-17(14-5-3-13(9-27)4-6-14)18-19(31-22)20(35)33(2)21(29-18)23(24,25)26/h3-6,10-11,16H,7-8,12H2,1-2H3/t16-/m1/s1.
What are the key properties of 4-[3-methyl-6-[(2S)-2-(1-methylpyrazol-4-yl)morpholin-4-yl]-4-oxo-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-8-yl]benzonitrile?
4-[3-methyl-6-[(2S)-2-(1-methylpyrazol-4-yl)morpholin-4-yl]-4-oxo-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-8-yl]benzonitrile has a molecular weight of 496.45 g/mol, XLogP of 2.59, 3 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-methyl-6-[(2S)-2-(1-methylpyrazol-4-yl)morpholin-4-yl]-4-oxo-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-8-yl]benzonitrile is sourced from PubChem (CID 176824877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).