3-[3-(2,6-difluoro-3,5-dimethoxyphenyl)-7-(1,3-dimethylpyrazol-4-yl)-2-oxo-4H-pyrido[4,3-d]pyrimidin-1-yl]benzonitrile

C27H22F2N6O3 — CID 122474361

IUPAC3-[3-(2,6-difluoro-3,5-dimethoxyphenyl)-7-(1,3-dimethylpyrazol-4-yl)-2-oxo-4H-pyrido[4,3-d]pyrimidin-1-yl]benzonitrile
SMILESCOc1cc(OC)c(F)c(N2Cc3cnc(-c4cn(C)nc4C)cc3N(c3cccc(C#N)c3)C2=O)c1F
InChIInChI=1S/C27H22F2N6O3/c1-15-19(14-33(2)32-15)20-9-21-17(12-31-20)13-34(26-24(28)22(37-3)10-23(38-4)25(26)29)27(36)35(21)18-7-5-6-16(8-18)11-30/h5-10,12,14H,13H2,1-4H3
InChIKeyMSYUMSMBBQJIFX-UHFFFAOYSA-N
MW516.51 g/mol
LogP5.24
Rot. Bonds5

About 3-[3-(2,6-difluoro-3,5-dimethoxyphenyl)-7-(1,3-dimethylpyrazol-4-yl)-2-oxo-4H-pyrido[4,3-d]pyrimidin-1-yl]benzonitrile

3-[3-(2,6-difluoro-3,5-dimethoxyphenyl)-7-(1,3-dimethylpyrazol-4-yl)-2-oxo-4H-pyrido[4,3-d]pyrimidin-1-yl]benzonitrile (PubChem CID 122474361) has the molecular formula C27H22F2N6O3 and a molecular weight of 516.51 g/mol. Its IUPAC name is 3-[3-(2,6-difluoro-3,5-dimethoxyphenyl)-7-(1,3-dimethylpyrazol-4-yl)-2-oxo-4H-pyrido[4,3-d]pyrimidin-1-yl]benzonitrile.

Molecular Properties

Compound Name3-[3-(2,6-difluoro-3,5-dimethoxyphenyl)-7-(1,3-dimethylpyrazol-4-yl)-2-oxo-4H-pyrido[4,3-d]pyrimidin-1-yl]benzonitrile
PubChem CID122474361
Molecular FormulaC27H22F2N6O3
Molecular Weight516.51 g/mol
Exact Mass516.17
IUPAC Name3-[3-(2,6-difluoro-3,5-dimethoxyphenyl)-7-(1,3-dimethylpyrazol-4-yl)-2-oxo-4H-pyrido[4,3-d]pyrimidin-1-yl]benzonitrile
SMILESCOc1cc(OC)c(F)c(N2Cc3cnc(-c4cn(C)nc4C)cc3N(c3cccc(C#N)c3)C2=O)c1F
InChIInChI=1S/C27H22F2N6O3/c1-15-19(14-33(2)32-15)20-9-21-17(12-31-20)13-34(26-24(28)22(37-3)10-23(38-4)25(26)29)27(36)35(21)18-7-5-6-16(8-18)11-30/h5-10,12,14H,13H2,1-4H3
InChIKeyMSYUMSMBBQJIFX-UHFFFAOYSA-N
XLogP5.24
TPSA96.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.51
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-cyclopropyl-3-(2,6-difluoro-3,5-dimethoxyphenyl)-7-(1,3-dimethylpyrazol-4-yl)-4H-pyrido[4,3-d]pyrimidin-2-one
CID 122474092
1-[(Z)-2-amino-4-ethenyliminobut-2-enyl]-3-(2,6-difluoro-3,5-dimethoxyphenyl)-7-(1,3-dimethylpyrazol-4-yl)-4H-pyrido[4,3-d]pyrimidin-2-one
CID 146428420
3-[2,6-difluoro-3-methoxy-5-(methoxymethyl)phenyl]-7-(1,3-dimethylpyrazol-4-yl)-1-(pyridin-4-ylmethyl)-4H-pyrido[4,3-d]pyrimidin-2-one
CID 166695712
3-(2,6-difluoro-3,5-dimethoxyphenyl)-7-(1,3-dimethylpyrazol-4-yl)-1-(1-propylpyrazol-4-yl)-2,4-dihydropyrido[4,3-d]pyrimidin-2-ol
CID 122474713
1-[5-[3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-(2-methoxyethyl)-2-oxo-4H-pyrido[4,3-d]pyrimidin-7-yl]-2-pyridinyl]cyclobutane-1-carbonitrile
CID 122474159
(1S)-3-[[4-[3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-ethyl-2-oxo-4H-pyrido[4,3-d]pyrimidin-7-yl]phenyl]methyl]cyclopentane-1-carbonitrile
CID 139460590
5-[3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-ethyl-2-oxo-4H-pyrido[4,3-d]pyrimidin-7-yl]-N-methylpyridine-2-carboxamide
CID 122474382
11-(2,6-difluoro-3,5-dimethoxyphenyl)-4-[(4-methylpiperazin-1-yl)methyl]-13-(1-methylpyrazol-4-yl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one
CID 90030881
7-(3-amino-1-methyliminobut-2-en-2-yl)-3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-(1-propylpyrazol-4-yl)-4H-pyrido[4,3-d]pyrimidin-2-one
CID 147886845
3-[4-methoxy-3-(trifluoromethyl)pyrazol-1-yl]benzonitrile
CID 151912246
benzene;7-(2,6-difluoro-3-methoxy-5-methylphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-carbonitrile
CID 159744673
3-(9-methoxy-3-oxo-5H-1,4-benzoxazepin-4-yl)benzonitrile
CID 53152644

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,6-difluoro-3,5-dimethoxyphenyl)-7-(1,3-dimethylpyrazol-4-yl)-2-oxo-4H-pyrido[4,3-d]pyrimidin-1-yl]benzonitrile?
The IUPAC name of 3-[3-(2,6-difluoro-3,5-dimethoxyphenyl)-7-(1,3-dimethylpyrazol-4-yl)-2-oxo-4H-pyrido[4,3-d]pyrimidin-1-yl]benzonitrile (CID 122474361) is 3-[3-(2,6-difluoro-3,5-dimethoxyphenyl)-7-(1,3-dimethylpyrazol-4-yl)-2-oxo-4H-pyrido[4,3-d]pyrimidin-1-yl]benzonitrile.
What is the SMILES notation for 3-[3-(2,6-difluoro-3,5-dimethoxyphenyl)-7-(1,3-dimethylpyrazol-4-yl)-2-oxo-4H-pyrido[4,3-d]pyrimidin-1-yl]benzonitrile?
The canonical SMILES for 3-[3-(2,6-difluoro-3,5-dimethoxyphenyl)-7-(1,3-dimethylpyrazol-4-yl)-2-oxo-4H-pyrido[4,3-d]pyrimidin-1-yl]benzonitrile is COc1cc(OC)c(F)c(N2Cc3cnc(-c4cn(C)nc4C)cc3N(c3cccc(C#N)c3)C2=O)c1F.
What is the InChIKey of 3-[3-(2,6-difluoro-3,5-dimethoxyphenyl)-7-(1,3-dimethylpyrazol-4-yl)-2-oxo-4H-pyrido[4,3-d]pyrimidin-1-yl]benzonitrile?
The InChIKey is MSYUMSMBBQJIFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F2N6O3/c1-15-19(14-33(2)32-15)20-9-21-17(12-31-20)13-34(26-24(28)22(37-3)10-23(38-4)25(26)29)27(36)35(21)18-7-5-6-16(8-18)11-30/h5-10,12,14H,13H2,1-4H3.
What are the key properties of 3-[3-(2,6-difluoro-3,5-dimethoxyphenyl)-7-(1,3-dimethylpyrazol-4-yl)-2-oxo-4H-pyrido[4,3-d]pyrimidin-1-yl]benzonitrile?
3-[3-(2,6-difluoro-3,5-dimethoxyphenyl)-7-(1,3-dimethylpyrazol-4-yl)-2-oxo-4H-pyrido[4,3-d]pyrimidin-1-yl]benzonitrile has a molecular weight of 516.51 g/mol, XLogP of 5.24, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,6-difluoro-3,5-dimethoxyphenyl)-7-(1,3-dimethylpyrazol-4-yl)-2-oxo-4H-pyrido[4,3-d]pyrimidin-1-yl]benzonitrile is sourced from PubChem (CID 122474361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).