8-[[4-(5-bromo-1,3-oxazol-2-yl)phenyl]methyl]-6-(difluoromethyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one;ethane

C26H29BrF2N6O4S — CID 164926269

IUPAC8-[[4-(5-bromo-1,3-oxazol-2-yl)phenyl]methyl]-6-(difluoromethyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one;ethane
SMILESCC.CS(=O)(=O)N1CCC(Nc2ncc3cc(C(F)F)c(=O)n(Cc4ccc(-c5ncc(Br)o5)cc4)c3n2)CC1
InChIInChI=1S/C24H23BrF2N6O4S.C2H6/c1-38(35,36)32-8-6-17(7-9-32)30-24-29-11-16-10-18(20(26)27)23(34)33(21(16)31-24)13-14-2-4-15(5-3-14)22-28-12-19(25)37-22;1-2/h2-5,10-12,17,20H,6-9,13H2,1H3,(H,29,30,31);1-2H3
InChIKeyZFNKUOAZJOWWPV-UHFFFAOYSA-N
MW639.52 g/mol
LogP5.06
Rot. Bonds7

About 8-[[4-(5-bromo-1,3-oxazol-2-yl)phenyl]methyl]-6-(difluoromethyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one;ethane

8-[[4-(5-bromo-1,3-oxazol-2-yl)phenyl]methyl]-6-(difluoromethyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one;ethane (PubChem CID 164926269) has the molecular formula C26H29BrF2N6O4S and a molecular weight of 639.52 g/mol. Its IUPAC name is 8-[[4-(5-bromo-1,3-oxazol-2-yl)phenyl]methyl]-6-(difluoromethyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one;ethane.

Molecular Properties

Compound Name8-[[4-(5-bromo-1,3-oxazol-2-yl)phenyl]methyl]-6-(difluoromethyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one;ethane
PubChem CID164926269
Molecular FormulaC26H29BrF2N6O4S
Molecular Weight639.52 g/mol
Exact Mass638.11
IUPAC Name8-[[4-(5-bromo-1,3-oxazol-2-yl)phenyl]methyl]-6-(difluoromethyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one;ethane
SMILESCC.CS(=O)(=O)N1CCC(Nc2ncc3cc(C(F)F)c(=O)n(Cc4ccc(-c5ncc(Br)o5)cc4)c3n2)CC1
InChIInChI=1S/C24H23BrF2N6O4S.C2H6/c1-38(35,36)32-8-6-17(7-9-32)30-24-29-11-16-10-18(20(26)27)23(34)33(21(16)31-24)13-14-2-4-15(5-3-14)22-28-12-19(25)37-22;1-2/h2-5,10-12,17,20H,6-9,13H2,1H3,(H,29,30,31);1-2H3
InChIKeyZFNKUOAZJOWWPV-UHFFFAOYSA-N
XLogP5.06
TPSA123.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.52
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 8-[[4-(5-bromo-1,3-oxazol-2-yl)phenyl]methyl]-6-(difluoromethyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one;ethane with MolForge

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Related Compounds

6-(difluoromethyl)-8-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one
CID 167189811
6-(difluoromethyl)-8-[[4-[3-fluoro-5-(1,2,4-triazol-1-ylsulfonyl)phenyl]phenyl]methyl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one
CID 164926200
6-(difluoromethyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-[[6-[3-(1,2,4-triazol-1-ylsulfonyl)propyl]-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one
CID 164925711
6-(difluoromethyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-[[1-[2-(1,2,4-triazol-1-ylsulfonyl)ethyl]indol-5-yl]methyl]pyrido[2,3-d]pyrimidin-7-one
CID 164926074
6-(difluoromethyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-[[6-[3-(1,2,4-triazol-1-ylsulfonyl)phenyl]pyridazin-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one
CID 164925757
N-[4-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfonyl]phenyl]-2-[6-(difluoromethyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]acetamide
CID 164925944
6-(2-chlorophenyl)-8-(2-fluoroethyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one
CID 23551699
6-methyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one
CID 164925501
6-(1-fluoroethyl)-8-[(4R)-7-hydroxyspiro[2.4]heptan-4-yl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one
CID 170267728
6-chloro-8-[(1S,3S)-3-hydroxycyclopentyl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one
CID 134253128
2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-[[4-[(3-phenyl-1,2,4-triazol-1-yl)sulfonyl]phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one
CID 164926258
6-[deuterio(difluoro)methyl]-8-[(1S,2S,5R)-2-fluoro-5-hydroxycyclohexyl]-2-[(3,3,5,5-tetradeuterio-1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one
CID 169009251

Frequently Asked Questions

What is the IUPAC name of 8-[[4-(5-bromo-1,3-oxazol-2-yl)phenyl]methyl]-6-(difluoromethyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one;ethane?
The IUPAC name of 8-[[4-(5-bromo-1,3-oxazol-2-yl)phenyl]methyl]-6-(difluoromethyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one;ethane (CID 164926269) is 8-[[4-(5-bromo-1,3-oxazol-2-yl)phenyl]methyl]-6-(difluoromethyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one;ethane.
What is the SMILES notation for 8-[[4-(5-bromo-1,3-oxazol-2-yl)phenyl]methyl]-6-(difluoromethyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one;ethane?
The canonical SMILES for 8-[[4-(5-bromo-1,3-oxazol-2-yl)phenyl]methyl]-6-(difluoromethyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one;ethane is CC.CS(=O)(=O)N1CCC(Nc2ncc3cc(C(F)F)c(=O)n(Cc4ccc(-c5ncc(Br)o5)cc4)c3n2)CC1.
What is the InChIKey of 8-[[4-(5-bromo-1,3-oxazol-2-yl)phenyl]methyl]-6-(difluoromethyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one;ethane?
The InChIKey is ZFNKUOAZJOWWPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23BrF2N6O4S.C2H6/c1-38(35,36)32-8-6-17(7-9-32)30-24-29-11-16-10-18(20(26)27)23(34)33(21(16)31-24)13-14-2-4-15(5-3-14)22-28-12-19(25)37-22;1-2/h2-5,10-12,17,20H,6-9,13H2,1H3,(H,29,30,31);1-2H3.
What are the key properties of 8-[[4-(5-bromo-1,3-oxazol-2-yl)phenyl]methyl]-6-(difluoromethyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one;ethane?
8-[[4-(5-bromo-1,3-oxazol-2-yl)phenyl]methyl]-6-(difluoromethyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one;ethane has a molecular weight of 639.52 g/mol, XLogP of 5.06, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[4-(5-bromo-1,3-oxazol-2-yl)phenyl]methyl]-6-(difluoromethyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one;ethane is sourced from PubChem (CID 164926269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).