4-[1-[3-(difluoromethyl)-2-fluorophenyl]propylamino]-6-(3-fluorocyclobutyl)-2-methylpyrido[4,3-d]pyrimidin-7-one

C22H22F4N4O — CID 170063322

IUPAC4-[1-[3-(difluoromethyl)-2-fluorophenyl]propylamino]-6-(3-fluorocyclobutyl)-2-methylpyrido[4,3-d]pyrimidin-7-one
SMILESCCC(Nc1nc(C)nc2cc(=O)n(C3CC(F)C3)cc12)c1cccc(C(F)F)c1F
InChIInChI=1S/C22H22F4N4O/c1-3-17(14-5-4-6-15(20(14)24)21(25)26)29-22-16-10-30(13-7-12(23)8-13)19(31)9-18(16)27-11(2)28-22/h4-6,9-10,12-13,17,21H,3,7-8H2,1-2H3,(H,27,28,29)
InChIKeyGSTFVCWCAKKVCJ-UHFFFAOYSA-N
MW434.44 g/mol
LogP5.41
Rot. Bonds6

About 4-[1-[3-(difluoromethyl)-2-fluorophenyl]propylamino]-6-(3-fluorocyclobutyl)-2-methylpyrido[4,3-d]pyrimidin-7-one

4-[1-[3-(difluoromethyl)-2-fluorophenyl]propylamino]-6-(3-fluorocyclobutyl)-2-methylpyrido[4,3-d]pyrimidin-7-one (PubChem CID 170063322) has the molecular formula C22H22F4N4O and a molecular weight of 434.44 g/mol. Its IUPAC name is 4-[1-[3-(difluoromethyl)-2-fluorophenyl]propylamino]-6-(3-fluorocyclobutyl)-2-methylpyrido[4,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name4-[1-[3-(difluoromethyl)-2-fluorophenyl]propylamino]-6-(3-fluorocyclobutyl)-2-methylpyrido[4,3-d]pyrimidin-7-one
PubChem CID170063322
Molecular FormulaC22H22F4N4O
Molecular Weight434.44 g/mol
Exact Mass434.17
IUPAC Name4-[1-[3-(difluoromethyl)-2-fluorophenyl]propylamino]-6-(3-fluorocyclobutyl)-2-methylpyrido[4,3-d]pyrimidin-7-one
SMILESCCC(Nc1nc(C)nc2cc(=O)n(C3CC(F)C3)cc12)c1cccc(C(F)F)c1F
InChIInChI=1S/C22H22F4N4O/c1-3-17(14-5-4-6-15(20(14)24)21(25)26)29-22-16-10-30(13-7-12(23)8-13)19(31)9-18(16)27-11(2)28-22/h4-6,9-10,12-13,17,21H,3,7-8H2,1-2H3,(H,27,28,29)
InChIKeyGSTFVCWCAKKVCJ-UHFFFAOYSA-N
XLogP5.41
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.44
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[3-(difluoromethyl)-2-fluorophenyl]propylamino]-6-(3-fluorocyclobutyl)-2-methylpyrido[4,3-d]pyrimidin-7-one?
The IUPAC name of 4-[1-[3-(difluoromethyl)-2-fluorophenyl]propylamino]-6-(3-fluorocyclobutyl)-2-methylpyrido[4,3-d]pyrimidin-7-one (CID 170063322) is 4-[1-[3-(difluoromethyl)-2-fluorophenyl]propylamino]-6-(3-fluorocyclobutyl)-2-methylpyrido[4,3-d]pyrimidin-7-one.
What is the SMILES notation for 4-[1-[3-(difluoromethyl)-2-fluorophenyl]propylamino]-6-(3-fluorocyclobutyl)-2-methylpyrido[4,3-d]pyrimidin-7-one?
The canonical SMILES for 4-[1-[3-(difluoromethyl)-2-fluorophenyl]propylamino]-6-(3-fluorocyclobutyl)-2-methylpyrido[4,3-d]pyrimidin-7-one is CCC(Nc1nc(C)nc2cc(=O)n(C3CC(F)C3)cc12)c1cccc(C(F)F)c1F.
What is the InChIKey of 4-[1-[3-(difluoromethyl)-2-fluorophenyl]propylamino]-6-(3-fluorocyclobutyl)-2-methylpyrido[4,3-d]pyrimidin-7-one?
The InChIKey is GSTFVCWCAKKVCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F4N4O/c1-3-17(14-5-4-6-15(20(14)24)21(25)26)29-22-16-10-30(13-7-12(23)8-13)19(31)9-18(16)27-11(2)28-22/h4-6,9-10,12-13,17,21H,3,7-8H2,1-2H3,(H,27,28,29).
What are the key properties of 4-[1-[3-(difluoromethyl)-2-fluorophenyl]propylamino]-6-(3-fluorocyclobutyl)-2-methylpyrido[4,3-d]pyrimidin-7-one?
4-[1-[3-(difluoromethyl)-2-fluorophenyl]propylamino]-6-(3-fluorocyclobutyl)-2-methylpyrido[4,3-d]pyrimidin-7-one has a molecular weight of 434.44 g/mol, XLogP of 5.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[3-(difluoromethyl)-2-fluorophenyl]propylamino]-6-(3-fluorocyclobutyl)-2-methylpyrido[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 170063322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).