2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-(1-methylsulfonylpiperidin-4-yl)-6-[4-pyrrolidin-2-yl-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one

C35H40F3N7O3S — CID 71249840

IUPAC2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-(1-methylsulfonylpiperidin-4-yl)-6-[4-pyrrolidin-2-yl-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one
SMILESCN1CCC(c2ccc(Nc3ncc4cc(-c5ccc(C6CCCN6)cc5C(F)(F)F)c(=O)n(C5CCN(S(C)(=O)=O)CC5)c4n3)cc2)C1
InChIInChI=1S/C35H40F3N7O3S/c1-43-15-11-24(21-43)22-5-8-26(9-6-22)41-34-40-20-25-18-29(28-10-7-23(31-4-3-14-39-31)19-30(28)35(36,37)38)33(46)45(32(25)42-34)27-12-16-44(17-13-27)49(2,47)48/h5-10,18-20,24,27,31,39H,3-4,11-17,21H2,1-2H3,(H,40,41,42)
InChIKeyLMMGSMIJQUVFLT-UHFFFAOYSA-N
MW695.81 g/mol
LogP5.66
Rot. Bonds7

About 2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-(1-methylsulfonylpiperidin-4-yl)-6-[4-pyrrolidin-2-yl-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one

2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-(1-methylsulfonylpiperidin-4-yl)-6-[4-pyrrolidin-2-yl-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 71249840) has the molecular formula C35H40F3N7O3S and a molecular weight of 695.81 g/mol. Its IUPAC name is 2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-(1-methylsulfonylpiperidin-4-yl)-6-[4-pyrrolidin-2-yl-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-(1-methylsulfonylpiperidin-4-yl)-6-[4-pyrrolidin-2-yl-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one
PubChem CID71249840
Molecular FormulaC35H40F3N7O3S
Molecular Weight695.81 g/mol
Exact Mass695.29
IUPAC Name2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-(1-methylsulfonylpiperidin-4-yl)-6-[4-pyrrolidin-2-yl-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one
SMILESCN1CCC(c2ccc(Nc3ncc4cc(-c5ccc(C6CCCN6)cc5C(F)(F)F)c(=O)n(C5CCN(S(C)(=O)=O)CC5)c4n3)cc2)C1
InChIInChI=1S/C35H40F3N7O3S/c1-43-15-11-24(21-43)22-5-8-26(9-6-22)41-34-40-20-25-18-29(28-10-7-23(31-4-3-14-39-31)19-30(28)35(36,37)38)33(46)45(32(25)42-34)27-12-16-44(17-13-27)49(2,47)48/h5-10,18-20,24,27,31,39H,3-4,11-17,21H2,1-2H3,(H,40,41,42)
InChIKeyLMMGSMIJQUVFLT-UHFFFAOYSA-N
XLogP5.66
TPSA112.46 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.81
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-(1-methylsulfonylpiperidin-4-yl)-6-[4-pyrrolidin-2-yl-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one with MolForge

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Related Compounds

1-(2-cyano-4-methylphenyl)-N-[2-fluoro-4-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]-7-oxo-8-propan-2-ylpteridin-6-yl]phenyl]methanesulfonamide
CID 153634493
N-[2-fluoro-4-[2-[[4-[2-methoxyethyl(methyl)amino]cyclohexyl]amino]-7-oxo-8-propan-2-ylpyrido[2,3-d]pyrimidin-6-yl]phenyl]-1-(4-fluorophenyl)methanesulfonamide
CID 153634747
N-[4-[2-[[4-(dimethylamino)cyclohexyl]amino]-7-oxo-8-propan-2-ylpyrido[2,3-d]pyrimidin-6-yl]-3,5-difluorophenyl]-1-(4-fluorophenyl)methanesulfonamide
CID 153634896
N-{4-Methyl-3-[8-Methyl-7-Oxo-2-(Phenylamino)-7,8-Dihydropyrido[2,3-D]pyrimidin-6-Yl]phenyl}-3-(Trifluoromethyl)benzamide
CID 60147016
N-methyl-N-(2-((2-(1-oxoisoindolin-5-ylamino)-5-(trifluoromethyl)pyrimidin-4-ylamino)methyl)phenyl)methanesulfonamide
CID 44563037
US10450297, Example 235
CID 57584501
US10450297, Example 266
CID 57584540
US10450297, Example 402
CID 57584670
US10450297, Example 106
CID 57584703
US10450297, Example 265
CID 57584764
US10450297, Example 340
CID 57584788
18-Methylsulfonyl-28-(trifluoromethyl)-2,10,18,20,26,30,31-heptazahexacyclo[25.3.1.13,7.112,16.06,10.019,24]tritriaconta-1(30),3(33),4,6,12,14,16(32),19(24),20,22,27(31),28-dodecaen-11-one
CID 134149712

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-(1-methylsulfonylpiperidin-4-yl)-6-[4-pyrrolidin-2-yl-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-(1-methylsulfonylpiperidin-4-yl)-6-[4-pyrrolidin-2-yl-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one (CID 71249840) is 2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-(1-methylsulfonylpiperidin-4-yl)-6-[4-pyrrolidin-2-yl-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-(1-methylsulfonylpiperidin-4-yl)-6-[4-pyrrolidin-2-yl-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-(1-methylsulfonylpiperidin-4-yl)-6-[4-pyrrolidin-2-yl-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one is CN1CCC(c2ccc(Nc3ncc4cc(-c5ccc(C6CCCN6)cc5C(F)(F)F)c(=O)n(C5CCN(S(C)(=O)=O)CC5)c4n3)cc2)C1.
What is the InChIKey of 2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-(1-methylsulfonylpiperidin-4-yl)-6-[4-pyrrolidin-2-yl-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is LMMGSMIJQUVFLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40F3N7O3S/c1-43-15-11-24(21-43)22-5-8-26(9-6-22)41-34-40-20-25-18-29(28-10-7-23(31-4-3-14-39-31)19-30(28)35(36,37)38)33(46)45(32(25)42-34)27-12-16-44(17-13-27)49(2,47)48/h5-10,18-20,24,27,31,39H,3-4,11-17,21H2,1-2H3,(H,40,41,42).
What are the key properties of 2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-(1-methylsulfonylpiperidin-4-yl)-6-[4-pyrrolidin-2-yl-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one?
2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-(1-methylsulfonylpiperidin-4-yl)-6-[4-pyrrolidin-2-yl-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 695.81 g/mol, XLogP of 5.66, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-(1-methylsulfonylpiperidin-4-yl)-6-[4-pyrrolidin-2-yl-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 71249840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).