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

C21H22F2N6O3 — CID 86300849

IUPAC7-amino-3-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(1-ethylpyrazol-4-yl)-1-methyl-4H-pyrido[4,3-d]pyrimidin-2-one
SMILESCCn1cc(-c2c(N)ncc3c2N(C)C(=O)N(c2c(F)c(OC)cc(OC)c2F)C3)cn1
InChIInChI=1S/C21H22F2N6O3/c1-5-28-9-11(8-26-28)15-18-12(7-25-20(15)24)10-29(21(30)27(18)2)19-16(22)13(31-3)6-14(32-4)17(19)23/h6-9H,5,10H2,1-4H3,(H2,24,25)
InChIKeyOYKZXTUASRSYSR-UHFFFAOYSA-N
MW444.44 g/mol
LogP3.42
Rot. Bonds5

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

7-amino-3-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(1-ethylpyrazol-4-yl)-1-methyl-4H-pyrido[4,3-d]pyrimidin-2-one (PubChem CID 86300849) 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-(1-ethylpyrazol-4-yl)-1-methyl-4H-pyrido[4,3-d]pyrimidin-2-one.

Molecular Properties

Compound Name7-amino-3-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(1-ethylpyrazol-4-yl)-1-methyl-4H-pyrido[4,3-d]pyrimidin-2-one
PubChem CID86300849
Molecular FormulaC21H22F2N6O3
Molecular Weight444.44 g/mol
Exact Mass444.17
IUPAC Name7-amino-3-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(1-ethylpyrazol-4-yl)-1-methyl-4H-pyrido[4,3-d]pyrimidin-2-one
SMILESCCn1cc(-c2c(N)ncc3c2N(C)C(=O)N(c2c(F)c(OC)cc(OC)c2F)C3)cn1
InChIInChI=1S/C21H22F2N6O3/c1-5-28-9-11(8-26-28)15-18-12(7-25-20(15)24)10-29(21(30)27(18)2)19-16(22)13(31-3)6-14(32-4)17(19)23/h6-9H,5,10H2,1-4H3,(H2,24,25)
InChIKeyOYKZXTUASRSYSR-UHFFFAOYSA-N
XLogP3.42
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 ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

US10131667, Example 33
CID 72946003
US10131667, Example 59
CID 86705643
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
5-[(2,6-difluoro-3,5-dimethoxy-N-[7-(1-methylpyrazol-4-yl)-1,5-naphthyridin-2-yl]anilino)methyl]pyrrolidin-2-one
CID 89534029
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

Frequently Asked Questions

What is the IUPAC name of 7-amino-3-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(1-ethylpyrazol-4-yl)-1-methyl-4H-pyrido[4,3-d]pyrimidin-2-one?
The IUPAC name of 7-amino-3-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(1-ethylpyrazol-4-yl)-1-methyl-4H-pyrido[4,3-d]pyrimidin-2-one (CID 86300849) is 7-amino-3-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(1-ethylpyrazol-4-yl)-1-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-(1-ethylpyrazol-4-yl)-1-methyl-4H-pyrido[4,3-d]pyrimidin-2-one?
The canonical SMILES for 7-amino-3-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(1-ethylpyrazol-4-yl)-1-methyl-4H-pyrido[4,3-d]pyrimidin-2-one is CCn1cc(-c2c(N)ncc3c2N(C)C(=O)N(c2c(F)c(OC)cc(OC)c2F)C3)cn1.
What is the InChIKey of 7-amino-3-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(1-ethylpyrazol-4-yl)-1-methyl-4H-pyrido[4,3-d]pyrimidin-2-one?
The InChIKey is OYKZXTUASRSYSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N6O3/c1-5-28-9-11(8-26-28)15-18-12(7-25-20(15)24)10-29(21(30)27(18)2)19-16(22)13(31-3)6-14(32-4)17(19)23/h6-9H,5,10H2,1-4H3,(H2,24,25).
What are the key properties of 7-amino-3-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(1-ethylpyrazol-4-yl)-1-methyl-4H-pyrido[4,3-d]pyrimidin-2-one?
7-amino-3-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(1-ethylpyrazol-4-yl)-1-methyl-4H-pyrido[4,3-d]pyrimidin-2-one has a molecular weight of 444.44 g/mol, XLogP of 3.42, 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-(1-ethylpyrazol-4-yl)-1-methyl-4H-pyrido[4,3-d]pyrimidin-2-one is sourced from PubChem (CID 86300849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).