6-(difluoromethyl)-8-(6-methyl-3-bicyclo[3.1.0]hexanyl)-2-[(1-methylsulfinylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one

C21H27F2N5O2S — CID 155572447

IUPAC6-(difluoromethyl)-8-(6-methyl-3-bicyclo[3.1.0]hexanyl)-2-[(1-methylsulfinylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one
SMILESCC1C2CC(n3c(=O)c(C(F)F)cc4cnc(NC5CCN(S(C)=O)CC5)nc43)CC12
InChIInChI=1S/C21H27F2N5O2S/c1-11-15-8-14(9-16(11)15)28-19-12(7-17(18(22)23)20(28)29)10-24-21(26-19)25-13-3-5-27(6-4-13)31(2)30/h7,10-11,13-16,18H,3-6,8-9H2,1-2H3,(H,24,25,26)
InChIKeyFGVVVMBQYXHSEI-UHFFFAOYSA-N
MW451.54 g/mol
LogP3.12
Rot. Bonds5

About 6-(difluoromethyl)-8-(6-methyl-3-bicyclo[3.1.0]hexanyl)-2-[(1-methylsulfinylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one

6-(difluoromethyl)-8-(6-methyl-3-bicyclo[3.1.0]hexanyl)-2-[(1-methylsulfinylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 155572447) has the molecular formula C21H27F2N5O2S and a molecular weight of 451.54 g/mol. Its IUPAC name is 6-(difluoromethyl)-8-(6-methyl-3-bicyclo[3.1.0]hexanyl)-2-[(1-methylsulfinylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-(difluoromethyl)-8-(6-methyl-3-bicyclo[3.1.0]hexanyl)-2-[(1-methylsulfinylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one
PubChem CID155572447
Molecular FormulaC21H27F2N5O2S
Molecular Weight451.54 g/mol
Exact Mass451.19
IUPAC Name6-(difluoromethyl)-8-(6-methyl-3-bicyclo[3.1.0]hexanyl)-2-[(1-methylsulfinylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one
SMILESCC1C2CC(n3c(=O)c(C(F)F)cc4cnc(NC5CCN(S(C)=O)CC5)nc43)CC12
InChIInChI=1S/C21H27F2N5O2S/c1-11-15-8-14(9-16(11)15)28-19-12(7-17(18(22)23)20(28)29)10-24-21(26-19)25-13-3-5-27(6-4-13)31(2)30/h7,10-11,13-16,18H,3-6,8-9H2,1-2H3,(H,24,25,26)
InChIKeyFGVVVMBQYXHSEI-UHFFFAOYSA-N
XLogP3.12
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.54
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-(difluoromethyl)-8-(6-methyl-3-bicyclo[3.1.0]hexanyl)-2-[(1-methylsulfinylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one 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
2-[[1-[(E)-but-2-en-2-yl]sulfonylpiperidin-4-yl]amino]-6-(difluoromethyl)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]pyrido[2,3-d]pyrimidin-7-one
CID 166904025
6-(difluoromethyl)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-[[1-(3-methylbut-2-enylsulfonyl)piperidin-4-yl]amino]pyrido[2,3-d]pyrimidin-7-one
CID 166904044
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
8-[(1R,3R)-3-hydroxycyclopentyl]-6-methyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one
CID 134253129
8-cyclopentyl-6-methyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one
CID 134253054
6-chloro-8-[(1S,3S)-3-hydroxycyclopentyl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one
CID 134253128
8-(1-bicyclo[1.1.1]pentanyl)-6-(difluoromethyl)-2-[[1-(1-methylpyrazol-3-yl)sulfonylpiperidin-4-yl]amino]pyrido[2,3-d]pyrimidin-7-one
CID 155458701
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
8-cyclopentyl-7-oxo-2-[(1-propan-2-ylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidine-6-carbonitrile
CID 155458593
6-(difluoromethyl)-8-[2-hydroxy-2-(1,2,4-triazol-1-ylsulfonylmethyl)cyclopentyl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one
CID 164925588
8-cyclopentyl-2-[(1-ethylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile
CID 155458968

Frequently Asked Questions

What is the IUPAC name of 6-(difluoromethyl)-8-(6-methyl-3-bicyclo[3.1.0]hexanyl)-2-[(1-methylsulfinylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 6-(difluoromethyl)-8-(6-methyl-3-bicyclo[3.1.0]hexanyl)-2-[(1-methylsulfinylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one (CID 155572447) is 6-(difluoromethyl)-8-(6-methyl-3-bicyclo[3.1.0]hexanyl)-2-[(1-methylsulfinylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 6-(difluoromethyl)-8-(6-methyl-3-bicyclo[3.1.0]hexanyl)-2-[(1-methylsulfinylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 6-(difluoromethyl)-8-(6-methyl-3-bicyclo[3.1.0]hexanyl)-2-[(1-methylsulfinylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one is CC1C2CC(n3c(=O)c(C(F)F)cc4cnc(NC5CCN(S(C)=O)CC5)nc43)CC12.
What is the InChIKey of 6-(difluoromethyl)-8-(6-methyl-3-bicyclo[3.1.0]hexanyl)-2-[(1-methylsulfinylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is FGVVVMBQYXHSEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F2N5O2S/c1-11-15-8-14(9-16(11)15)28-19-12(7-17(18(22)23)20(28)29)10-24-21(26-19)25-13-3-5-27(6-4-13)31(2)30/h7,10-11,13-16,18H,3-6,8-9H2,1-2H3,(H,24,25,26).
What are the key properties of 6-(difluoromethyl)-8-(6-methyl-3-bicyclo[3.1.0]hexanyl)-2-[(1-methylsulfinylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one?
6-(difluoromethyl)-8-(6-methyl-3-bicyclo[3.1.0]hexanyl)-2-[(1-methylsulfinylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 451.54 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(difluoromethyl)-8-(6-methyl-3-bicyclo[3.1.0]hexanyl)-2-[(1-methylsulfinylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 155572447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).