4-[1-[3-(1,1-difluoroethyl)-2-fluorophenyl]propylamino]-6-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-8-methylpyrido[4,3-d]pyrimidin-7-one

C24H24F4N4O — CID 155743906

IUPAC4-[1-[3-(1,1-difluoroethyl)-2-fluorophenyl]propylamino]-6-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-8-methylpyrido[4,3-d]pyrimidin-7-one
SMILESCCC(Nc1ncnc2c(C)c(=O)n(C34CC(F)(C3)C4)cc12)c1cccc(C(C)(F)F)c1F
InChIInChI=1S/C24H24F4N4O/c1-4-17(14-6-5-7-16(18(14)25)22(3,26)27)31-20-15-8-32(24-9-23(28,10-24)11-24)21(33)13(2)19(15)29-12-30-20/h5-8,12,17H,4,9-11H2,1-3H3,(H,29,30,31)
InChIKeyLHYUVLLMJWUGJS-UHFFFAOYSA-N
MW460.48 g/mol
LogP5.52
Rot. Bonds6

About 4-[1-[3-(1,1-difluoroethyl)-2-fluorophenyl]propylamino]-6-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-8-methylpyrido[4,3-d]pyrimidin-7-one

4-[1-[3-(1,1-difluoroethyl)-2-fluorophenyl]propylamino]-6-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-8-methylpyrido[4,3-d]pyrimidin-7-one (PubChem CID 155743906) has the molecular formula C24H24F4N4O and a molecular weight of 460.48 g/mol. Its IUPAC name is 4-[1-[3-(1,1-difluoroethyl)-2-fluorophenyl]propylamino]-6-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-8-methylpyrido[4,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name4-[1-[3-(1,1-difluoroethyl)-2-fluorophenyl]propylamino]-6-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-8-methylpyrido[4,3-d]pyrimidin-7-one
PubChem CID155743906
Molecular FormulaC24H24F4N4O
Molecular Weight460.48 g/mol
Exact Mass460.19
IUPAC Name4-[1-[3-(1,1-difluoroethyl)-2-fluorophenyl]propylamino]-6-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-8-methylpyrido[4,3-d]pyrimidin-7-one
SMILESCCC(Nc1ncnc2c(C)c(=O)n(C34CC(F)(C3)C4)cc12)c1cccc(C(C)(F)F)c1F
InChIInChI=1S/C24H24F4N4O/c1-4-17(14-6-5-7-16(18(14)25)22(3,26)27)31-20-15-8-32(24-9-23(28,10-24)11-24)21(33)13(2)19(15)29-12-30-20/h5-8,12,17H,4,9-11H2,1-3H3,(H,29,30,31)
InChIKeyLHYUVLLMJWUGJS-UHFFFAOYSA-N
XLogP5.52
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.48
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[1-[3-(1,1-difluoroethyl)-2-fluorophenyl]propylamino]-6-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-8-methylpyrido[4,3-d]pyrimidin-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[3-(1,1-difluoroethyl)-2-fluorophenyl]propylamino]-6-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-8-methylpyrido[4,3-d]pyrimidin-7-one?
The IUPAC name of 4-[1-[3-(1,1-difluoroethyl)-2-fluorophenyl]propylamino]-6-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-8-methylpyrido[4,3-d]pyrimidin-7-one (CID 155743906) is 4-[1-[3-(1,1-difluoroethyl)-2-fluorophenyl]propylamino]-6-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-8-methylpyrido[4,3-d]pyrimidin-7-one.
What is the SMILES notation for 4-[1-[3-(1,1-difluoroethyl)-2-fluorophenyl]propylamino]-6-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-8-methylpyrido[4,3-d]pyrimidin-7-one?
The canonical SMILES for 4-[1-[3-(1,1-difluoroethyl)-2-fluorophenyl]propylamino]-6-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-8-methylpyrido[4,3-d]pyrimidin-7-one is CCC(Nc1ncnc2c(C)c(=O)n(C34CC(F)(C3)C4)cc12)c1cccc(C(C)(F)F)c1F.
What is the InChIKey of 4-[1-[3-(1,1-difluoroethyl)-2-fluorophenyl]propylamino]-6-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-8-methylpyrido[4,3-d]pyrimidin-7-one?
The InChIKey is LHYUVLLMJWUGJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F4N4O/c1-4-17(14-6-5-7-16(18(14)25)22(3,26)27)31-20-15-8-32(24-9-23(28,10-24)11-24)21(33)13(2)19(15)29-12-30-20/h5-8,12,17H,4,9-11H2,1-3H3,(H,29,30,31).
What are the key properties of 4-[1-[3-(1,1-difluoroethyl)-2-fluorophenyl]propylamino]-6-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-8-methylpyrido[4,3-d]pyrimidin-7-one?
4-[1-[3-(1,1-difluoroethyl)-2-fluorophenyl]propylamino]-6-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-8-methylpyrido[4,3-d]pyrimidin-7-one has a molecular weight of 460.48 g/mol, XLogP of 5.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[3-(1,1-difluoroethyl)-2-fluorophenyl]propylamino]-6-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-8-methylpyrido[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 155743906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).