8-[[1-(benzenesulfonyl)pyrrol-2-yl]methyl]-6-(2-chloro-4-methylphenyl)-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]-8-[[2-(2,2,2-trifluoroethylsulfonyl)furan-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(3-pyridin-4-ylsulfinylfuran-2-yl)methyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one

C90H77ClF6N18O10S3 — CID 159081680

About 8-[[1-(benzenesulfonyl)pyrrol-2-yl]methyl]-6-(2-chloro-4-methylphenyl)-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]-8-[[2-(2,2,2-trifluoroethylsulfonyl)furan-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(3-pyridin-4-ylsulfinylfuran-2-yl)methyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one

8-[[1-(benzenesulfonyl)pyrrol-2-yl]methyl]-6-(2-chloro-4-methylphenyl)-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]-8-[[2-(2,2,2-trifluoroethylsulfonyl)furan-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(3-pyridin-4-ylsulfinylfuran-2-yl)methyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 159081680) has the molecular formula C90H77ClF6N18O10S3 and a molecular weight of 1816.36 g/mol. Its IUPAC name is 8-[[1-(benzenesulfonyl)pyrrol-2-yl]methyl]-6-(2-chloro-4-methylphenyl)-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]-8-[[2-(2,2,2-trifluoroethylsulfonyl)furan-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(3-pyridin-4-ylsulfinylfuran-2-yl)methyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 8-[[1-(benzenesulfonyl)pyrrol-2-yl]methyl]-6-(2-chloro-4-methylphenyl)-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]-8-[[2-(2,2,2-trifluoroethylsulfonyl)furan-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(3-pyridin-4-ylsulfinylfuran-2-yl)methyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 159081680
• Molecular Formula: C90H77ClF6N18O10S3
• Molecular Weight: 1816.36 g/mol
• Exact Mass: 1814.48
• IUPAC Name: 8-[[1-(benzenesulfonyl)pyrrol-2-yl]methyl]-6-(2-chloro-4-methylphenyl)-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]-8-[[2-(2,2,2-trifluoroethylsulfonyl)furan-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(3-pyridin-4-ylsulfinylfuran-2-yl)methyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one
• SMILES: C#Cc1cc2cnc(Nc3ccc(C4=CCNCC4)cc3)nc2n(Cc2ccoc2S(=O)(=O)CC(F)(F)F)c1=O.Cc1ccc(-c2cc3cnc(Nc4ccc(N5CCNCC5)c(C(F)(F)F)c4)nc3n(Cc3cccn3S(=O)(=O)c3ccccc3)c2=O)c(Cl)c1.O=c1ccc2cnc(Nc3ccc(C4CCNC4)cc3)nc2n1Cc1occc1S(=O)c1ccncc1
• InChI: InChI=1S/C36H31ClF3N7O3S.C27H22F3N5O4S.C27H24N6O3S/c1-23-9-11-28(31(37)18-23)29-19-24-21-42-35(43-25-10-12-32(30(20-25)36(38,39)40)45-16-13-41-14-17-45)44-33(24)46(34(29)48)22-26-6-5-15-47(26)51(49,50)27-7-3-2-4-8-27;1-2-17-13-21-14-32-26(33-22-5-3-18(4-6-22)19-7-10-31-11-8-19)34-23(21)35(24(17)36)15-20-9-12-39-25(20)40(37,38)16-27(28,29)30;34-25-6-3-20-16-30-27(31-21-4-1-18(2-5-21)19-7-11-29-15-19)32-26(20)33(25)17-23-24(10-14-36-23)37(35)22-8-12-28-13-9-22/h2-12,15,18-21,41H,13-14,16-17,22H2,1H3,(H,42,43,44);1,3-7,9,12-14,31H,8,10-11,15-16H2,(H,32,33,34);1-6,8-10,12-14,16,19,29H,7,11,15,17H2,(H,30,31,32)
• InChIKey: KAYBBEFXSXDBHF-UHFFFAOYSA-N
• XLogP: 14.36
• TPSA: 348.21 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 28
• Rotatable Bonds: 22
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1816.36
LogP ≤ 5	14.36
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[[1-(benzenesulfonyl)pyrrol-2-yl]methyl]-6-(2-chloro-4-methylphenyl)-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]-8-[[2-(2,2,2-trifluoroethylsulfonyl)furan-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(3-pyridin-4-ylsulfinylfuran-2-yl)methyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 8-[[1-(benzenesulfonyl)pyrrol-2-yl]methyl]-6-(2-chloro-4-methylphenyl)-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]-8-[[2-(2,2,2-trifluoroethylsulfonyl)furan-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(3-pyridin-4-ylsulfinylfuran-2-yl)methyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one (CID 159081680) is 8-[[1-(benzenesulfonyl)pyrrol-2-yl]methyl]-6-(2-chloro-4-methylphenyl)-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]-8-[[2-(2,2,2-trifluoroethylsulfonyl)furan-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(3-pyridin-4-ylsulfinylfuran-2-yl)methyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 8-[[1-(benzenesulfonyl)pyrrol-2-yl]methyl]-6-(2-chloro-4-methylphenyl)-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]-8-[[2-(2,2,2-trifluoroethylsulfonyl)furan-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(3-pyridin-4-ylsulfinylfuran-2-yl)methyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 8-[[1-(benzenesulfonyl)pyrrol-2-yl]methyl]-6-(2-chloro-4-methylphenyl)-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]-8-[[2-(2,2,2-trifluoroethylsulfonyl)furan-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(3-pyridin-4-ylsulfinylfuran-2-yl)methyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one is C#Cc1cc2cnc(Nc3ccc(C4=CCNCC4)cc3)nc2n(Cc2ccoc2S(=O)(=O)CC(F)(F)F)c1=O.Cc1ccc(-c2cc3cnc(Nc4ccc(N5CCNCC5)c(C(F)(F)F)c4)nc3n(Cc3cccn3S(=O)(=O)c3ccccc3)c2=O)c(Cl)c1.O=c1ccc2cnc(Nc3ccc(C4CCNC4)cc3)nc2n1Cc1occc1S(=O)c1ccncc1.

What is the InChIKey of 8-[[1-(benzenesulfonyl)pyrrol-2-yl]methyl]-6-(2-chloro-4-methylphenyl)-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]-8-[[2-(2,2,2-trifluoroethylsulfonyl)furan-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(3-pyridin-4-ylsulfinylfuran-2-yl)methyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is KAYBBEFXSXDBHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31ClF3N7O3S.C27H22F3N5O4S.C27H24N6O3S/c1-23-9-11-28(31(37)18-23)29-19-24-21-42-35(43-25-10-12-32(30(20-25)36(38,39)40)45-16-13-41-14-17-45)44-33(24)46(34(29)48)22-26-6-5-15-47(26)51(49,50)27-7-3-2-4-8-27;1-2-17-13-21-14-32-26(33-22-5-3-18(4-6-22)19-7-10-31-11-8-19)34-23(21)35(24(17)36)15-20-9-12-39-25(20)40(37,38)16-27(28,29)30;34-25-6-3-20-16-30-27(31-21-4-1-18(2-5-21)19-7-11-29-15-19)32-26(20)33(25)17-23-24(10-14-36-23)37(35)22-8-12-28-13-9-22/h2-12,15,18-21,41H,13-14,16-17,22H2,1H3,(H,42,43,44);1,3-7,9,12-14,31H,8,10-11,15-16H2,(H,32,33,34);1-6,8-10,12-14,16,19,29H,7,11,15,17H2,(H,30,31,32).

What are the key properties of 8-[[1-(benzenesulfonyl)pyrrol-2-yl]methyl]-6-(2-chloro-4-methylphenyl)-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]-8-[[2-(2,2,2-trifluoroethylsulfonyl)furan-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(3-pyridin-4-ylsulfinylfuran-2-yl)methyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one?

8-[[1-(benzenesulfonyl)pyrrol-2-yl]methyl]-6-(2-chloro-4-methylphenyl)-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]-8-[[2-(2,2,2-trifluoroethylsulfonyl)furan-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(3-pyridin-4-ylsulfinylfuran-2-yl)methyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 1816.36 g/mol, XLogP of 14.36, 22 rotatable bonds, 6 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[[1-(benzenesulfonyl)pyrrol-2-yl]methyl]-6-(2-chloro-4-methylphenyl)-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]-8-[[2-(2,2,2-trifluoroethylsulfonyl)furan-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(3-pyridin-4-ylsulfinylfuran-2-yl)methyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 159081680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).