4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-2-methyl-6-(1-methylpiperidin-4-yl)sulfonylpyrido[2,3-d]pyrimidine-7-carbonitrile

C23H23F3N6O2S — CID 164918820

IUPAC4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-2-methyl-6-(1-methylpiperidin-4-yl)sulfonylpyrido[2,3-d]pyrimidine-7-carbonitrile
SMILESCc1nc(NCc2cccc(C(F)F)c2F)c2cc(S(=O)(=O)C3CCN(C)CC3)c(C#N)nc2n1
InChIInChI=1S/C23H23F3N6O2S/c1-13-29-22(28-12-14-4-3-5-16(20(14)24)21(25)26)17-10-19(18(11-27)31-23(17)30-13)35(33,34)15-6-8-32(2)9-7-15/h3-5,10,15,21H,6-9,12H2,1-2H3,(H,28,29,30,31)
InChIKeySREIOJVVWFVSNT-UHFFFAOYSA-N
MW504.54 g/mol
LogP3.76
Rot. Bonds6

About 4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-2-methyl-6-(1-methylpiperidin-4-yl)sulfonylpyrido[2,3-d]pyrimidine-7-carbonitrile

4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-2-methyl-6-(1-methylpiperidin-4-yl)sulfonylpyrido[2,3-d]pyrimidine-7-carbonitrile (PubChem CID 164918820) has the molecular formula C23H23F3N6O2S and a molecular weight of 504.54 g/mol. Its IUPAC name is 4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-2-methyl-6-(1-methylpiperidin-4-yl)sulfonylpyrido[2,3-d]pyrimidine-7-carbonitrile.

Molecular Properties

Compound Name4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-2-methyl-6-(1-methylpiperidin-4-yl)sulfonylpyrido[2,3-d]pyrimidine-7-carbonitrile
PubChem CID164918820
Molecular FormulaC23H23F3N6O2S
Molecular Weight504.54 g/mol
Exact Mass504.16
IUPAC Name4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-2-methyl-6-(1-methylpiperidin-4-yl)sulfonylpyrido[2,3-d]pyrimidine-7-carbonitrile
SMILESCc1nc(NCc2cccc(C(F)F)c2F)c2cc(S(=O)(=O)C3CCN(C)CC3)c(C#N)nc2n1
InChIInChI=1S/C23H23F3N6O2S/c1-13-29-22(28-12-14-4-3-5-16(20(14)24)21(25)26)17-10-19(18(11-27)31-23(17)30-13)35(33,34)15-6-8-32(2)9-7-15/h3-5,10,15,21H,6-9,12H2,1-2H3,(H,28,29,30,31)
InChIKeySREIOJVVWFVSNT-UHFFFAOYSA-N
XLogP3.76
TPSA111.87 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.54
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

7-chloro-N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-2-methyl-6-[methylidene-(1-methylpiperidin-4-yl)-λ4-sulfanyl]pyrido[2,3-d]pyrimidin-4-amine;ethane
CID 164918816
N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-2,7-dimethyl-6-piperidin-4-ylpyrido[2,3-d]pyrimidin-4-amine
CID 164918483
butane;N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-7-methoxy-2-methylpyrido[2,3-d]pyrimidin-4-amine
CID 177000532
4-[4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-2,7-dimethyl-8-oxopyrido[3,4-d]pyrimidin-6-yl]thiane-4-carbonitrile
CID 166546236
4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-2,8-dimethyl-6-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)pyrido[2,3-d]pyrimidin-7-one
CID 156737193
1-[7-(2,2-difluoroethoxy)-4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-2-methylpyrido[2,3-d]pyrimidin-6-yl]-N,4-dimethylpiperidine-4-carboxamide
CID 167185232
1-[4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-7-ethyl-2-(ethylamino)pyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile
CID 164919196
4-N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-2-methyl-6-(1-oxo-1λ5-phospholan-1-yl)-7-N-propan-2-ylquinazoline-4,7-diamine
CID 167166327
1-[4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-7-ethyl-2-ethynylpyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile
CID 164919170
6-[2-(2,2-difluorocyclopropyl)oxyethoxy]-N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-7-methoxy-2-methylquinazolin-4-amine
CID 170146775
1-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-7-(1-methylazetidin-3-yl)oxypyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile
CID 164919280
1-[4-[[3-(1-fluoroethyl)-2-methylphenyl]methylamino]-7-methoxy-2-methylpyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile
CID 171502829

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-2-methyl-6-(1-methylpiperidin-4-yl)sulfonylpyrido[2,3-d]pyrimidine-7-carbonitrile?
The IUPAC name of 4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-2-methyl-6-(1-methylpiperidin-4-yl)sulfonylpyrido[2,3-d]pyrimidine-7-carbonitrile (CID 164918820) is 4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-2-methyl-6-(1-methylpiperidin-4-yl)sulfonylpyrido[2,3-d]pyrimidine-7-carbonitrile.
What is the SMILES notation for 4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-2-methyl-6-(1-methylpiperidin-4-yl)sulfonylpyrido[2,3-d]pyrimidine-7-carbonitrile?
The canonical SMILES for 4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-2-methyl-6-(1-methylpiperidin-4-yl)sulfonylpyrido[2,3-d]pyrimidine-7-carbonitrile is Cc1nc(NCc2cccc(C(F)F)c2F)c2cc(S(=O)(=O)C3CCN(C)CC3)c(C#N)nc2n1.
What is the InChIKey of 4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-2-methyl-6-(1-methylpiperidin-4-yl)sulfonylpyrido[2,3-d]pyrimidine-7-carbonitrile?
The InChIKey is SREIOJVVWFVSNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N6O2S/c1-13-29-22(28-12-14-4-3-5-16(20(14)24)21(25)26)17-10-19(18(11-27)31-23(17)30-13)35(33,34)15-6-8-32(2)9-7-15/h3-5,10,15,21H,6-9,12H2,1-2H3,(H,28,29,30,31).
What are the key properties of 4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-2-methyl-6-(1-methylpiperidin-4-yl)sulfonylpyrido[2,3-d]pyrimidine-7-carbonitrile?
4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-2-methyl-6-(1-methylpiperidin-4-yl)sulfonylpyrido[2,3-d]pyrimidine-7-carbonitrile has a molecular weight of 504.54 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-2-methyl-6-(1-methylpiperidin-4-yl)sulfonylpyrido[2,3-d]pyrimidine-7-carbonitrile is sourced from PubChem (CID 164918820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).