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

C22H19F3N4O3 — CID 86300997

IUPAC7-amino-3-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(4-fluorophenyl)-1-methyl-4H-pyrido[4,3-d]pyrimidin-2-one
SMILESCOc1cc(OC)c(F)c(N2Cc3cnc(N)c(-c4ccc(F)cc4)c3N(C)C2=O)c1F
InChIInChI=1S/C22H19F3N4O3/c1-28-19-12(9-27-21(26)16(19)11-4-6-13(23)7-5-11)10-29(22(28)30)20-17(24)14(31-2)8-15(32-3)18(20)25/h4-9H,10H2,1-3H3,(H2,26,27)
InChIKeyWSHPHXSKUFJZEO-UHFFFAOYSA-N
MW444.41 g/mol
LogP4.34
Rot. Bonds4

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

7-amino-3-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(4-fluorophenyl)-1-methyl-4H-pyrido[4,3-d]pyrimidin-2-one (PubChem CID 86300997) has the molecular formula C22H19F3N4O3 and a molecular weight of 444.41 g/mol. Its IUPAC name is 7-amino-3-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(4-fluorophenyl)-1-methyl-4H-pyrido[4,3-d]pyrimidin-2-one.

Molecular Properties

Compound Name7-amino-3-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(4-fluorophenyl)-1-methyl-4H-pyrido[4,3-d]pyrimidin-2-one
PubChem CID86300997
Molecular FormulaC22H19F3N4O3
Molecular Weight444.41 g/mol
Exact Mass444.14
IUPAC Name7-amino-3-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(4-fluorophenyl)-1-methyl-4H-pyrido[4,3-d]pyrimidin-2-one
SMILESCOc1cc(OC)c(F)c(N2Cc3cnc(N)c(-c4ccc(F)cc4)c3N(C)C2=O)c1F
InChIInChI=1S/C22H19F3N4O3/c1-28-19-12(9-27-21(26)16(19)11-4-6-13(23)7-5-11)10-29(22(28)30)20-17(24)14(31-2)8-15(32-3)18(20)25/h4-9H,10H2,1-3H3,(H2,26,27)
InChIKeyWSHPHXSKUFJZEO-UHFFFAOYSA-N
XLogP4.34
TPSA80.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.41
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-amino-3-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(4-fluorophenyl)-1-methyl-4H-pyrido[4,3-d]pyrimidin-2-one?
The IUPAC name of 7-amino-3-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(4-fluorophenyl)-1-methyl-4H-pyrido[4,3-d]pyrimidin-2-one (CID 86300997) is 7-amino-3-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(4-fluorophenyl)-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-(4-fluorophenyl)-1-methyl-4H-pyrido[4,3-d]pyrimidin-2-one?
The canonical SMILES for 7-amino-3-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(4-fluorophenyl)-1-methyl-4H-pyrido[4,3-d]pyrimidin-2-one is COc1cc(OC)c(F)c(N2Cc3cnc(N)c(-c4ccc(F)cc4)c3N(C)C2=O)c1F.
What is the InChIKey of 7-amino-3-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(4-fluorophenyl)-1-methyl-4H-pyrido[4,3-d]pyrimidin-2-one?
The InChIKey is WSHPHXSKUFJZEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N4O3/c1-28-19-12(9-27-21(26)16(19)11-4-6-13(23)7-5-11)10-29(22(28)30)20-17(24)14(31-2)8-15(32-3)18(20)25/h4-9H,10H2,1-3H3,(H2,26,27).
What are the key properties of 7-amino-3-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(4-fluorophenyl)-1-methyl-4H-pyrido[4,3-d]pyrimidin-2-one?
7-amino-3-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(4-fluorophenyl)-1-methyl-4H-pyrido[4,3-d]pyrimidin-2-one has a molecular weight of 444.41 g/mol, XLogP of 4.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-3-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(4-fluorophenyl)-1-methyl-4H-pyrido[4,3-d]pyrimidin-2-one is sourced from PubChem (CID 86300997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).