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

C25H23F2N7O3 — CID 122474028

IUPAC3-(2,6-difluoro-3,5-dimethoxyphenyl)-7-(1,3-dimethylpyrazol-4-yl)-1-(pyridazin-3-ylmethyl)-4H-pyrido[4,3-d]pyrimidin-2-one
SMILESCOc1cc(OC)c(F)c(N2Cc3cnc(-c4cn(C)nc4C)cc3N(Cc3cccnn3)C2=O)c1F
InChIInChI=1S/C25H23F2N7O3/c1-14-17(13-32(2)31-14)18-8-19-15(10-28-18)11-34(25(35)33(19)12-16-6-5-7-29-30-16)24-22(26)20(36-3)9-21(37-4)23(24)27/h5-10,13H,11-12H2,1-4H3
InChIKeyFUABQJSONSLJEA-UHFFFAOYSA-N
MW507.50 g/mol
LogP4.02
Rot. Bonds6

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

3-(2,6-difluoro-3,5-dimethoxyphenyl)-7-(1,3-dimethylpyrazol-4-yl)-1-(pyridazin-3-ylmethyl)-4H-pyrido[4,3-d]pyrimidin-2-one (PubChem CID 122474028) has the molecular formula C25H23F2N7O3 and a molecular weight of 507.50 g/mol. Its IUPAC name is 3-(2,6-difluoro-3,5-dimethoxyphenyl)-7-(1,3-dimethylpyrazol-4-yl)-1-(pyridazin-3-ylmethyl)-4H-pyrido[4,3-d]pyrimidin-2-one.

Molecular Properties

Compound Name3-(2,6-difluoro-3,5-dimethoxyphenyl)-7-(1,3-dimethylpyrazol-4-yl)-1-(pyridazin-3-ylmethyl)-4H-pyrido[4,3-d]pyrimidin-2-one
PubChem CID122474028
Molecular FormulaC25H23F2N7O3
Molecular Weight507.50 g/mol
Exact Mass507.18
IUPAC Name3-(2,6-difluoro-3,5-dimethoxyphenyl)-7-(1,3-dimethylpyrazol-4-yl)-1-(pyridazin-3-ylmethyl)-4H-pyrido[4,3-d]pyrimidin-2-one
SMILESCOc1cc(OC)c(F)c(N2Cc3cnc(-c4cn(C)nc4C)cc3N(Cc3cccnn3)C2=O)c1F
InChIInChI=1S/C25H23F2N7O3/c1-14-17(13-32(2)31-14)18-8-19-15(10-28-18)11-34(25(35)33(19)12-16-6-5-7-29-30-16)24-22(26)20(36-3)9-21(37-4)23(24)27/h5-10,13H,11-12H2,1-4H3
InChIKeyFUABQJSONSLJEA-UHFFFAOYSA-N
XLogP4.02
TPSA98.50 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.50
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3-(2,6-difluoro-3,5-dimethoxyphenyl)-7-(1,3-dimethylpyrazol-4-yl)-1-(pyridazin-3-ylmethyl)-4H-pyrido[4,3-d]pyrimidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(2,6-difluoro-3,5-dimethoxyphenyl)-7-(1,3-dimethylpyrazol-4-yl)-1-(pyridazin-3-ylmethyl)-4H-pyrido[4,3-d]pyrimidin-2-one?
The IUPAC name of 3-(2,6-difluoro-3,5-dimethoxyphenyl)-7-(1,3-dimethylpyrazol-4-yl)-1-(pyridazin-3-ylmethyl)-4H-pyrido[4,3-d]pyrimidin-2-one (CID 122474028) is 3-(2,6-difluoro-3,5-dimethoxyphenyl)-7-(1,3-dimethylpyrazol-4-yl)-1-(pyridazin-3-ylmethyl)-4H-pyrido[4,3-d]pyrimidin-2-one.
What is the SMILES notation for 3-(2,6-difluoro-3,5-dimethoxyphenyl)-7-(1,3-dimethylpyrazol-4-yl)-1-(pyridazin-3-ylmethyl)-4H-pyrido[4,3-d]pyrimidin-2-one?
The canonical SMILES for 3-(2,6-difluoro-3,5-dimethoxyphenyl)-7-(1,3-dimethylpyrazol-4-yl)-1-(pyridazin-3-ylmethyl)-4H-pyrido[4,3-d]pyrimidin-2-one is COc1cc(OC)c(F)c(N2Cc3cnc(-c4cn(C)nc4C)cc3N(Cc3cccnn3)C2=O)c1F.
What is the InChIKey of 3-(2,6-difluoro-3,5-dimethoxyphenyl)-7-(1,3-dimethylpyrazol-4-yl)-1-(pyridazin-3-ylmethyl)-4H-pyrido[4,3-d]pyrimidin-2-one?
The InChIKey is FUABQJSONSLJEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F2N7O3/c1-14-17(13-32(2)31-14)18-8-19-15(10-28-18)11-34(25(35)33(19)12-16-6-5-7-29-30-16)24-22(26)20(36-3)9-21(37-4)23(24)27/h5-10,13H,11-12H2,1-4H3.
What are the key properties of 3-(2,6-difluoro-3,5-dimethoxyphenyl)-7-(1,3-dimethylpyrazol-4-yl)-1-(pyridazin-3-ylmethyl)-4H-pyrido[4,3-d]pyrimidin-2-one?
3-(2,6-difluoro-3,5-dimethoxyphenyl)-7-(1,3-dimethylpyrazol-4-yl)-1-(pyridazin-3-ylmethyl)-4H-pyrido[4,3-d]pyrimidin-2-one has a molecular weight of 507.50 g/mol, XLogP of 4.02, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-difluoro-3,5-dimethoxyphenyl)-7-(1,3-dimethylpyrazol-4-yl)-1-(pyridazin-3-ylmethyl)-4H-pyrido[4,3-d]pyrimidin-2-one is sourced from PubChem (CID 122474028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).