7-amino-3-(2,6-difluoro-3,5-dimethoxyphenyl)-8-methyl-1-[(1-methylpyrazol-4-yl)methyl]-4H-pyrido[4,3-d]pyrimidin-2-one

C21H22F2N6O3 — CID 86301790

IUPAC7-amino-3-(2,6-difluoro-3,5-dimethoxyphenyl)-8-methyl-1-[(1-methylpyrazol-4-yl)methyl]-4H-pyrido[4,3-d]pyrimidin-2-one
SMILESCOc1cc(OC)c(F)c(N2Cc3cnc(N)c(C)c3N(Cc3cnn(C)c3)C2=O)c1F
InChIInChI=1S/C21H22F2N6O3/c1-11-18-13(7-25-20(11)24)10-29(21(30)28(18)9-12-6-26-27(2)8-12)19-16(22)14(31-3)5-15(32-4)17(19)23/h5-8H,9-10H2,1-4H3,(H2,24,25)
InChIKeyXJDWLJXIEVLSPK-UHFFFAOYSA-N
MW444.44 g/mol
LogP3.15
Rot. Bonds5

About 7-amino-3-(2,6-difluoro-3,5-dimethoxyphenyl)-8-methyl-1-[(1-methylpyrazol-4-yl)methyl]-4H-pyrido[4,3-d]pyrimidin-2-one

7-amino-3-(2,6-difluoro-3,5-dimethoxyphenyl)-8-methyl-1-[(1-methylpyrazol-4-yl)methyl]-4H-pyrido[4,3-d]pyrimidin-2-one (PubChem CID 86301790) has the molecular formula C21H22F2N6O3 and a molecular weight of 444.44 g/mol. Its IUPAC name is 7-amino-3-(2,6-difluoro-3,5-dimethoxyphenyl)-8-methyl-1-[(1-methylpyrazol-4-yl)methyl]-4H-pyrido[4,3-d]pyrimidin-2-one.

Molecular Properties

Compound Name7-amino-3-(2,6-difluoro-3,5-dimethoxyphenyl)-8-methyl-1-[(1-methylpyrazol-4-yl)methyl]-4H-pyrido[4,3-d]pyrimidin-2-one
PubChem CID86301790
Molecular FormulaC21H22F2N6O3
Molecular Weight444.44 g/mol
Exact Mass444.17
IUPAC Name7-amino-3-(2,6-difluoro-3,5-dimethoxyphenyl)-8-methyl-1-[(1-methylpyrazol-4-yl)methyl]-4H-pyrido[4,3-d]pyrimidin-2-one
SMILESCOc1cc(OC)c(F)c(N2Cc3cnc(N)c(C)c3N(Cc3cnn(C)c3)C2=O)c1F
InChIInChI=1S/C21H22F2N6O3/c1-11-18-13(7-25-20(11)24)10-29(21(30)28(18)9-12-6-26-27(2)8-12)19-16(22)14(31-3)5-15(32-4)17(19)23/h5-8H,9-10H2,1-4H3,(H2,24,25)
InChIKeyXJDWLJXIEVLSPK-UHFFFAOYSA-N
XLogP3.15
TPSA98.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.44
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 7-amino-3-(2,6-difluoro-3,5-dimethoxyphenyl)-8-methyl-1-[(1-methylpyrazol-4-yl)methyl]-4H-pyrido[4,3-d]pyrimidin-2-one with MolForge

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Related Compounds

US10131667, Example 33
CID 72946003
11-(2,6-Difluoro-3,5-dimethoxyphenyl)-13-methyl-4-(1-methylpyrazol-4-yl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one
CID 164621178
US10131667, Example 43
CID 72946371
US10131667, Example 37
CID 86705611
3-(2,6-Difluoro-3,5-dimethoxyphenyl)-1-ethyl-1,3,4,7-tetrahydro-2H-pyrrolo[3',2':5,6]pyrido[4,3-d]pyrimidin-2-one
CID 86705635
US10131667, Example 49
CID 86705636
US10131667, Example 51
CID 86705637
US10131667, Example 57
CID 90021320
N'-(2,6-difluoro-3,5-dimethoxyphenyl)-N'-[7-(1-methylpyrazol-4-yl)-1,5-naphthyridin-2-yl]-N-propan-2-ylethane-1,2-diamine
CID 71558885
N'-(2,6-difluoro-3,5-dimethoxyphenyl)-N-methyl-N'-[7-(1-methylpyrazol-4-yl)-1,5-naphthyridin-2-yl]ethane-1,2-diamine
CID 89534049
4-(2-fluoro-3,5-dimethoxy-N-[7-(1-methylpyrazol-4-yl)-1,5-naphthyridin-2-yl]anilino)butanenitrile
CID 89534228
US10208024, Example 41
CID 129057375

Frequently Asked Questions

What is the IUPAC name of 7-amino-3-(2,6-difluoro-3,5-dimethoxyphenyl)-8-methyl-1-[(1-methylpyrazol-4-yl)methyl]-4H-pyrido[4,3-d]pyrimidin-2-one?
The IUPAC name of 7-amino-3-(2,6-difluoro-3,5-dimethoxyphenyl)-8-methyl-1-[(1-methylpyrazol-4-yl)methyl]-4H-pyrido[4,3-d]pyrimidin-2-one (CID 86301790) is 7-amino-3-(2,6-difluoro-3,5-dimethoxyphenyl)-8-methyl-1-[(1-methylpyrazol-4-yl)methyl]-4H-pyrido[4,3-d]pyrimidin-2-one.
What is the SMILES notation for 7-amino-3-(2,6-difluoro-3,5-dimethoxyphenyl)-8-methyl-1-[(1-methylpyrazol-4-yl)methyl]-4H-pyrido[4,3-d]pyrimidin-2-one?
The canonical SMILES for 7-amino-3-(2,6-difluoro-3,5-dimethoxyphenyl)-8-methyl-1-[(1-methylpyrazol-4-yl)methyl]-4H-pyrido[4,3-d]pyrimidin-2-one is COc1cc(OC)c(F)c(N2Cc3cnc(N)c(C)c3N(Cc3cnn(C)c3)C2=O)c1F.
What is the InChIKey of 7-amino-3-(2,6-difluoro-3,5-dimethoxyphenyl)-8-methyl-1-[(1-methylpyrazol-4-yl)methyl]-4H-pyrido[4,3-d]pyrimidin-2-one?
The InChIKey is XJDWLJXIEVLSPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N6O3/c1-11-18-13(7-25-20(11)24)10-29(21(30)28(18)9-12-6-26-27(2)8-12)19-16(22)14(31-3)5-15(32-4)17(19)23/h5-8H,9-10H2,1-4H3,(H2,24,25).
What are the key properties of 7-amino-3-(2,6-difluoro-3,5-dimethoxyphenyl)-8-methyl-1-[(1-methylpyrazol-4-yl)methyl]-4H-pyrido[4,3-d]pyrimidin-2-one?
7-amino-3-(2,6-difluoro-3,5-dimethoxyphenyl)-8-methyl-1-[(1-methylpyrazol-4-yl)methyl]-4H-pyrido[4,3-d]pyrimidin-2-one has a molecular weight of 444.44 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-3-(2,6-difluoro-3,5-dimethoxyphenyl)-8-methyl-1-[(1-methylpyrazol-4-yl)methyl]-4H-pyrido[4,3-d]pyrimidin-2-one is sourced from PubChem (CID 86301790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).