N-[8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]methanesulfinamide

C21H15F3N4O2S — CID 142156295

IUPACN-[8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]methanesulfinamide
SMILESCc1cc(F)ccc1-c1nc(NS(C)=O)nc2c1ccc(=O)n2-c1c(F)cccc1F
InChIInChI=1S/C21H15F3N4O2S/c1-11-10-12(22)6-7-13(11)18-14-8-9-17(29)28(19-15(23)4-3-5-16(19)24)20(14)26-21(25-18)27-31(2)30/h3-10H,1-2H3,(H,25,26,27)
InChIKeyFOXHXBNWSVAJNA-UHFFFAOYSA-N
MW444.44 g/mol
LogP3.88
Rot. Bonds4

About N-[8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]methanesulfinamide

N-[8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]methanesulfinamide (PubChem CID 142156295) has the molecular formula C21H15F3N4O2S and a molecular weight of 444.44 g/mol. Its IUPAC name is N-[8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]methanesulfinamide.

Molecular Properties

Compound NameN-[8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]methanesulfinamide
PubChem CID142156295
Molecular FormulaC21H15F3N4O2S
Molecular Weight444.44 g/mol
Exact Mass444.09
IUPAC NameN-[8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]methanesulfinamide
SMILESCc1cc(F)ccc1-c1nc(NS(C)=O)nc2c1ccc(=O)n2-c1c(F)cccc1F
InChIInChI=1S/C21H15F3N4O2S/c1-11-10-12(22)6-7-13(11)18-14-8-9-17(29)28(19-15(23)4-3-5-16(19)24)20(14)26-21(25-18)27-31(2)30/h3-10H,1-2H3,(H,25,26,27)
InChIKeyFOXHXBNWSVAJNA-UHFFFAOYSA-N
XLogP3.88
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.44
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one
CID 59639647
N-[8-(2,6-difluorophenyl)-4-(2-fluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]methanesulfinamide
CID 142156297
8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-2-(2,2,2-trifluoroethylamino)pyrido[2,3-d]pyrimidin-7-one
CID 59639543
2-[[8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]acetic acid
CID 59639631
8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-2-(2-methoxyethylamino)pyrido[2,3-d]pyrimidin-7-one
CID 59639607
8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-2-[(2-hydroxycyclohexyl)amino]pyrido[2,3-d]pyrimidin-7-one
CID 69312774
8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-2-(oxolan-3-ylamino)pyrido[2,3-d]pyrimidin-7-one
CID 59639568
1-[2-[[8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]ethyl]-3-methylurea
CID 59639510
8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)methylamino]pyrido[2,3-d]pyrimidin-7-one
CID 59639586
[2-[[8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]cyclopentanecarbonyl]azanium
CID 148766190
8-(2,6-dimethylphenyl)-4-(4-fluoro-2-methylphenyl)-2-(2-hydroxyethylamino)pyrido[2,3-d]pyrimidin-7-one
CID 59639582
8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-2-[2-(3-methyl-1,2-oxazol-5-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one
CID 58105274

Frequently Asked Questions

What is the IUPAC name of N-[8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]methanesulfinamide?
The IUPAC name of N-[8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]methanesulfinamide (CID 142156295) is N-[8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]methanesulfinamide.
What is the SMILES notation for N-[8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]methanesulfinamide?
The canonical SMILES for N-[8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]methanesulfinamide is Cc1cc(F)ccc1-c1nc(NS(C)=O)nc2c1ccc(=O)n2-c1c(F)cccc1F.
What is the InChIKey of N-[8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]methanesulfinamide?
The InChIKey is FOXHXBNWSVAJNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N4O2S/c1-11-10-12(22)6-7-13(11)18-14-8-9-17(29)28(19-15(23)4-3-5-16(19)24)20(14)26-21(25-18)27-31(2)30/h3-10H,1-2H3,(H,25,26,27).
What are the key properties of N-[8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]methanesulfinamide?
N-[8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]methanesulfinamide has a molecular weight of 444.44 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]methanesulfinamide is sourced from PubChem (CID 142156295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).