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

C26H29F2N5O4 — CID 122474059

IUPAC3-(2,6-difluoro-3,5-dimethoxyphenyl)-7-(1,3-dimethylpyrazol-4-yl)-1-(oxan-4-ylmethyl)-4H-pyrido[4,3-d]pyrimidin-2-one
SMILESCOc1cc(OC)c(F)c(N2Cc3cnc(-c4cn(C)nc4C)cc3N(CC3CCOCC3)C2=O)c1F
InChIInChI=1S/C26H29F2N5O4/c1-15-18(14-31(2)30-15)19-9-20-17(11-29-19)13-33(26(34)32(20)12-16-5-7-37-8-6-16)25-23(27)21(35-3)10-22(36-4)24(25)28/h9-11,14,16H,5-8,12-13H2,1-4H3
InChIKeyPAECKJXBNAKEJP-UHFFFAOYSA-N
MW513.55 g/mol
LogP4.46
Rot. Bonds6

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

3-(2,6-difluoro-3,5-dimethoxyphenyl)-7-(1,3-dimethylpyrazol-4-yl)-1-(oxan-4-ylmethyl)-4H-pyrido[4,3-d]pyrimidin-2-one (PubChem CID 122474059) has the molecular formula C26H29F2N5O4 and a molecular weight of 513.55 g/mol. Its IUPAC name is 3-(2,6-difluoro-3,5-dimethoxyphenyl)-7-(1,3-dimethylpyrazol-4-yl)-1-(oxan-4-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-(oxan-4-ylmethyl)-4H-pyrido[4,3-d]pyrimidin-2-one
PubChem CID122474059
Molecular FormulaC26H29F2N5O4
Molecular Weight513.55 g/mol
Exact Mass513.22
IUPAC Name3-(2,6-difluoro-3,5-dimethoxyphenyl)-7-(1,3-dimethylpyrazol-4-yl)-1-(oxan-4-ylmethyl)-4H-pyrido[4,3-d]pyrimidin-2-one
SMILESCOc1cc(OC)c(F)c(N2Cc3cnc(-c4cn(C)nc4C)cc3N(CC3CCOCC3)C2=O)c1F
InChIInChI=1S/C26H29F2N5O4/c1-15-18(14-31(2)30-15)19-9-20-17(11-29-19)13-33(26(34)32(20)12-16-5-7-37-8-6-16)25-23(27)21(35-3)10-22(36-4)24(25)28/h9-11,14,16H,5-8,12-13H2,1-4H3
InChIKeyPAECKJXBNAKEJP-UHFFFAOYSA-N
XLogP4.46
TPSA81.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.55
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-(2,6-difluoro-3,5-dimethoxyphenyl)-7-(1,3-dimethylpyrazol-4-yl)-1-(oxan-4-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-(oxan-4-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-(oxan-4-ylmethyl)-4H-pyrido[4,3-d]pyrimidin-2-one (CID 122474059) is 3-(2,6-difluoro-3,5-dimethoxyphenyl)-7-(1,3-dimethylpyrazol-4-yl)-1-(oxan-4-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-(oxan-4-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-(oxan-4-ylmethyl)-4H-pyrido[4,3-d]pyrimidin-2-one is COc1cc(OC)c(F)c(N2Cc3cnc(-c4cn(C)nc4C)cc3N(CC3CCOCC3)C2=O)c1F.
What is the InChIKey of 3-(2,6-difluoro-3,5-dimethoxyphenyl)-7-(1,3-dimethylpyrazol-4-yl)-1-(oxan-4-ylmethyl)-4H-pyrido[4,3-d]pyrimidin-2-one?
The InChIKey is PAECKJXBNAKEJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F2N5O4/c1-15-18(14-31(2)30-15)19-9-20-17(11-29-19)13-33(26(34)32(20)12-16-5-7-37-8-6-16)25-23(27)21(35-3)10-22(36-4)24(25)28/h9-11,14,16H,5-8,12-13H2,1-4H3.
What are the key properties of 3-(2,6-difluoro-3,5-dimethoxyphenyl)-7-(1,3-dimethylpyrazol-4-yl)-1-(oxan-4-ylmethyl)-4H-pyrido[4,3-d]pyrimidin-2-one?
3-(2,6-difluoro-3,5-dimethoxyphenyl)-7-(1,3-dimethylpyrazol-4-yl)-1-(oxan-4-ylmethyl)-4H-pyrido[4,3-d]pyrimidin-2-one has a molecular weight of 513.55 g/mol, XLogP of 4.46, 6 rotatable bonds, 0 hydrogen bond donors, and 7 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-(oxan-4-ylmethyl)-4H-pyrido[4,3-d]pyrimidin-2-one is sourced from PubChem (CID 122474059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).