6-(difluoromethyl)-2-(4-ethylsulfinyl-2-methylanilino)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one

C20H22F2N4O2S — CID 170954312

IUPAC6-(difluoromethyl)-2-(4-ethylsulfinyl-2-methylanilino)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one
SMILESCCS(=O)c1ccc(Nc2ncc3cc(C(F)F)c(=O)n(C(C)C)c3n2)c(C)c1
InChIInChI=1S/C20H22F2N4O2S/c1-5-29(28)14-6-7-16(12(4)8-14)24-20-23-10-13-9-15(17(21)22)19(27)26(11(2)3)18(13)25-20/h6-11,17H,5H2,1-4H3,(H,23,24,25)
InChIKeyNQFCETWTLAVLAJ-UHFFFAOYSA-N
MW420.49 g/mol
LogP4.49
Rot. Bonds6

About 6-(difluoromethyl)-2-(4-ethylsulfinyl-2-methylanilino)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one

6-(difluoromethyl)-2-(4-ethylsulfinyl-2-methylanilino)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one (PubChem CID 170954312) has the molecular formula C20H22F2N4O2S and a molecular weight of 420.49 g/mol. Its IUPAC name is 6-(difluoromethyl)-2-(4-ethylsulfinyl-2-methylanilino)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-(difluoromethyl)-2-(4-ethylsulfinyl-2-methylanilino)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one
PubChem CID170954312
Molecular FormulaC20H22F2N4O2S
Molecular Weight420.49 g/mol
Exact Mass420.14
IUPAC Name6-(difluoromethyl)-2-(4-ethylsulfinyl-2-methylanilino)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one
SMILESCCS(=O)c1ccc(Nc2ncc3cc(C(F)F)c(=O)n(C(C)C)c3n2)c(C)c1
InChIInChI=1S/C20H22F2N4O2S/c1-5-29(28)14-6-7-16(12(4)8-14)24-20-23-10-13-9-15(17(21)22)19(27)26(11(2)3)18(13)25-20/h6-11,17H,5H2,1-4H3,(H,23,24,25)
InChIKeyNQFCETWTLAVLAJ-UHFFFAOYSA-N
XLogP4.49
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(difluoromethyl)-2-(4-ethylsulfinyl-2-methylanilino)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 6-(difluoromethyl)-2-(4-ethylsulfinyl-2-methylanilino)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one (CID 170954312) is 6-(difluoromethyl)-2-(4-ethylsulfinyl-2-methylanilino)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 6-(difluoromethyl)-2-(4-ethylsulfinyl-2-methylanilino)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 6-(difluoromethyl)-2-(4-ethylsulfinyl-2-methylanilino)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one is CCS(=O)c1ccc(Nc2ncc3cc(C(F)F)c(=O)n(C(C)C)c3n2)c(C)c1.
What is the InChIKey of 6-(difluoromethyl)-2-(4-ethylsulfinyl-2-methylanilino)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one?
The InChIKey is NQFCETWTLAVLAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2N4O2S/c1-5-29(28)14-6-7-16(12(4)8-14)24-20-23-10-13-9-15(17(21)22)19(27)26(11(2)3)18(13)25-20/h6-11,17H,5H2,1-4H3,(H,23,24,25).
What are the key properties of 6-(difluoromethyl)-2-(4-ethylsulfinyl-2-methylanilino)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one?
6-(difluoromethyl)-2-(4-ethylsulfinyl-2-methylanilino)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one has a molecular weight of 420.49 g/mol, XLogP of 4.49, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(difluoromethyl)-2-(4-ethylsulfinyl-2-methylanilino)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 170954312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).