2-(3-chloro-4-piperazin-1-ylanilino)-8-[1-[dihydroxy(methyl)-λ4-sulfanyl]piperidin-4-yl]-6-[2-methyl-4-(oxan-4-ylsulfinyl)phenyl]pyrido[2,3-d]pyrimidin-7-one;N-[2-[2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-[2-methyl-5-[methylidene(2,2,2-trifluoroethyl)-λ4-sulfanyl]phenyl]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide;2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-(2-methyl-3-thiophen-2-ylsulfonylphenyl)-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;methane;6-[5-(methylidene-oxo-pyridin-4-yl-λ6-sulfanyl)-1,3-thiazol-2-yl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one

C138H153ClF8N28O14S9 — CID 160900809

About 2-(3-chloro-4-piperazin-1-ylanilino)-8-[1-[dihydroxy(methyl)-λ4-sulfanyl]piperidin-4-yl]-6-[2-methyl-4-(oxan-4-ylsulfinyl)phenyl]pyrido[2,3-d]pyrimidin-7-one;N-[2-[2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-[2-methyl-5-[methylidene(2,2,2-trifluoroethyl)-λ4-sulfanyl]phenyl]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide;2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-(2-methyl-3-thiophen-2-ylsulfonylphenyl)-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;methane;6-[5-(methylidene-oxo-pyridin-4-yl-λ6-sulfanyl)-1,3-thiazol-2-yl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one

2-(3-chloro-4-piperazin-1-ylanilino)-8-[1-[dihydroxy(methyl)-λ4-sulfanyl]piperidin-4-yl]-6-[2-methyl-4-(oxan-4-ylsulfinyl)phenyl]pyrido[2,3-d]pyrimidin-7-one;N-[2-[2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-[2-methyl-5-[methylidene(2,2,2-trifluoroethyl)-λ4-sulfanyl]phenyl]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide;2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-(2-methyl-3-thiophen-2-ylsulfonylphenyl)-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;methane;6-[5-(methylidene-oxo-pyridin-4-yl-λ6-sulfanyl)-1,3-thiazol-2-yl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 160900809) has the molecular formula C138H153ClF8N28O14S9 and a molecular weight of 2903.96 g/mol. Its IUPAC name is 2-(3-chloro-4-piperazin-1-ylanilino)-8-[1-[dihydroxy(methyl)-λ4-sulfanyl]piperidin-4-yl]-6-[2-methyl-4-(oxan-4-ylsulfinyl)phenyl]pyrido[2,3-d]pyrimidin-7-one;N-[2-[2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-[2-methyl-5-[methylidene(2,2,2-trifluoroethyl)-λ4-sulfanyl]phenyl]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide;2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-(2-methyl-3-thiophen-2-ylsulfonylphenyl)-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;methane;6-[5-(methylidene-oxo-pyridin-4-yl-λ6-sulfanyl)-1,3-thiazol-2-yl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 2-(3-chloro-4-piperazin-1-ylanilino)-8-[1-[dihydroxy(methyl)-λ4-sulfanyl]piperidin-4-yl]-6-[2-methyl-4-(oxan-4-ylsulfinyl)phenyl]pyrido[2,3-d]pyrimidin-7-one;N-[2-[2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-[2-methyl-5-[methylidene(2,2,2-trifluoroethyl)-λ4-sulfanyl]phenyl]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide;2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-(2-methyl-3-thiophen-2-ylsulfonylphenyl)-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;methane;6-[5-(methylidene-oxo-pyridin-4-yl-λ6-sulfanyl)-1,3-thiazol-2-yl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 160900809
• Molecular Formula: C138H153ClF8N28O14S9
• Molecular Weight: 2903.96 g/mol
• Exact Mass: 2900.92
• IUPAC Name: 2-(3-chloro-4-piperazin-1-ylanilino)-8-[1-[dihydroxy(methyl)-λ4-sulfanyl]piperidin-4-yl]-6-[2-methyl-4-(oxan-4-ylsulfinyl)phenyl]pyrido[2,3-d]pyrimidin-7-one;N-[2-[2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-[2-methyl-5-[methylidene(2,2,2-trifluoroethyl)-λ4-sulfanyl]phenyl]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide;2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-(2-methyl-3-thiophen-2-ylsulfonylphenyl)-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;methane;6-[5-(methylidene-oxo-pyridin-4-yl-λ6-sulfanyl)-1,3-thiazol-2-yl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one
• SMILES: C.C=S(=O)(c1ccncc1)c1cnc(-c2cc3cnc(Nc4ccc(C5CN(C)CCS5)cc4)nc3n(CCN3CCOCC3)c2=O)s1.C=S(CC(F)(F)F)c1ccc(C)c(-c2cc3cnc(Nc4ccc(N5CCNC(C)C5)c(F)c4)nc3n(CCN(C)S(C)(=O)=O)c2=O)c1.Cc1c(-c2cc3cnc(Nc4ccc(N5CCNCC5C)c(F)c4)nc3n(Cc3ccccc3C(F)(F)F)c2=O)cccc1S(=O)(=O)c1cccs1.Cc1cc(S(=O)C2CCOCC2)ccc1-c1cc2cnc(Nc3ccc(N4CCNCC4)c(Cl)c3)nc2n(C2CCN(S(C)(O)O)CC2)c1=O
• InChI: InChI=1S/C37H32F4N6O3S2.C35H44ClN7O5S2.C33H36N8O3S3.C32H37F4N7O3S2.CH4/c1-22-19-42-14-15-46(22)31-13-12-26(18-30(31)38)44-36-43-20-25-17-28(27-8-5-10-32(23(27)2)52(49,50)33-11-6-16-51-33)35(48)47(34(25)45-36)21-24-7-3-4-9-29(24)37(39,40)41;1-23-19-28(49(45)27-9-17-48-18-10-27)4-5-29(23)30-20-24-22-38-35(39-25-3-6-32(31(36)21-25)41-15-11-37-12-16-41)40-33(24)43(34(30)44)26-7-13-42(14-8-26)50(2,46)47;1-39-15-18-45-28(22-39)23-3-5-25(6-4-23)37-33-36-20-24-19-27(31-35-21-29(46-31)47(2,43)26-7-9-34-10-8-26)32(42)41(30(24)38-33)12-11-40-13-16-44-17-14-40;1-20-6-8-24(47(4)19-32(34,35)36)16-25(20)26-14-22-17-38-31(40-29(22)43(30(26)44)13-12-41(3)48(5,45)46)39-23-7-9-28(27(33)15-23)42-11-10-37-21(2)18-42;/h3-13,16-18,20,22,42H,14-15,19,21H2,1-2H3,(H,43,44,45);3-6,19-22,26-27,37,46-47H,7-18H2,1-2H3,(H,38,39,40);3-10,19-21,28H,2,11-18,22H2,1H3,(H,36,37,38);6-9,14-17,21,37H,4,10-13,18-19H2,1-3,5H3,(H,38,39,40);1H4
• InChIKey: SPLZSSQECQAVCE-UHFFFAOYSA-N
• XLogP: 23.04
• TPSA: 485.13 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 44
• Rotatable Bonds: 35
• Heavy Atoms: 198
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2903.96
LogP ≤ 5	23.04
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	44

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-piperazin-1-ylanilino)-8-[1-[dihydroxy(methyl)-λ4-sulfanyl]piperidin-4-yl]-6-[2-methyl-4-(oxan-4-ylsulfinyl)phenyl]pyrido[2,3-d]pyrimidin-7-one;N-[2-[2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-[2-methyl-5-[methylidene(2,2,2-trifluoroethyl)-λ4-sulfanyl]phenyl]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide;2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-(2-methyl-3-thiophen-2-ylsulfonylphenyl)-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;methane;6-[5-(methylidene-oxo-pyridin-4-yl-λ6-sulfanyl)-1,3-thiazol-2-yl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 2-(3-chloro-4-piperazin-1-ylanilino)-8-[1-[dihydroxy(methyl)-λ4-sulfanyl]piperidin-4-yl]-6-[2-methyl-4-(oxan-4-ylsulfinyl)phenyl]pyrido[2,3-d]pyrimidin-7-one;N-[2-[2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-[2-methyl-5-[methylidene(2,2,2-trifluoroethyl)-λ4-sulfanyl]phenyl]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide;2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-(2-methyl-3-thiophen-2-ylsulfonylphenyl)-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;methane;6-[5-(methylidene-oxo-pyridin-4-yl-λ6-sulfanyl)-1,3-thiazol-2-yl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one (CID 160900809) is 2-(3-chloro-4-piperazin-1-ylanilino)-8-[1-[dihydroxy(methyl)-λ4-sulfanyl]piperidin-4-yl]-6-[2-methyl-4-(oxan-4-ylsulfinyl)phenyl]pyrido[2,3-d]pyrimidin-7-one;N-[2-[2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-[2-methyl-5-[methylidene(2,2,2-trifluoroethyl)-λ4-sulfanyl]phenyl]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide;2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-(2-methyl-3-thiophen-2-ylsulfonylphenyl)-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;methane;6-[5-(methylidene-oxo-pyridin-4-yl-λ6-sulfanyl)-1,3-thiazol-2-yl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 2-(3-chloro-4-piperazin-1-ylanilino)-8-[1-[dihydroxy(methyl)-λ4-sulfanyl]piperidin-4-yl]-6-[2-methyl-4-(oxan-4-ylsulfinyl)phenyl]pyrido[2,3-d]pyrimidin-7-one;N-[2-[2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-[2-methyl-5-[methylidene(2,2,2-trifluoroethyl)-λ4-sulfanyl]phenyl]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide;2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-(2-methyl-3-thiophen-2-ylsulfonylphenyl)-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;methane;6-[5-(methylidene-oxo-pyridin-4-yl-λ6-sulfanyl)-1,3-thiazol-2-yl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 2-(3-chloro-4-piperazin-1-ylanilino)-8-[1-[dihydroxy(methyl)-λ4-sulfanyl]piperidin-4-yl]-6-[2-methyl-4-(oxan-4-ylsulfinyl)phenyl]pyrido[2,3-d]pyrimidin-7-one;N-[2-[2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-[2-methyl-5-[methylidene(2,2,2-trifluoroethyl)-λ4-sulfanyl]phenyl]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide;2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-(2-methyl-3-thiophen-2-ylsulfonylphenyl)-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;methane;6-[5-(methylidene-oxo-pyridin-4-yl-λ6-sulfanyl)-1,3-thiazol-2-yl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one is C.C=S(=O)(c1ccncc1)c1cnc(-c2cc3cnc(Nc4ccc(C5CN(C)CCS5)cc4)nc3n(CCN3CCOCC3)c2=O)s1.C=S(CC(F)(F)F)c1ccc(C)c(-c2cc3cnc(Nc4ccc(N5CCNC(C)C5)c(F)c4)nc3n(CCN(C)S(C)(=O)=O)c2=O)c1.Cc1c(-c2cc3cnc(Nc4ccc(N5CCNCC5C)c(F)c4)nc3n(Cc3ccccc3C(F)(F)F)c2=O)cccc1S(=O)(=O)c1cccs1.Cc1cc(S(=O)C2CCOCC2)ccc1-c1cc2cnc(Nc3ccc(N4CCNCC4)c(Cl)c3)nc2n(C2CCN(S(C)(O)O)CC2)c1=O.

What is the InChIKey of 2-(3-chloro-4-piperazin-1-ylanilino)-8-[1-[dihydroxy(methyl)-λ4-sulfanyl]piperidin-4-yl]-6-[2-methyl-4-(oxan-4-ylsulfinyl)phenyl]pyrido[2,3-d]pyrimidin-7-one;N-[2-[2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-[2-methyl-5-[methylidene(2,2,2-trifluoroethyl)-λ4-sulfanyl]phenyl]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide;2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-(2-methyl-3-thiophen-2-ylsulfonylphenyl)-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;methane;6-[5-(methylidene-oxo-pyridin-4-yl-λ6-sulfanyl)-1,3-thiazol-2-yl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is SPLZSSQECQAVCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H32F4N6O3S2.C35H44ClN7O5S2.C33H36N8O3S3.C32H37F4N7O3S2.CH4/c1-22-19-42-14-15-46(22)31-13-12-26(18-30(31)38)44-36-43-20-25-17-28(27-8-5-10-32(23(27)2)52(49,50)33-11-6-16-51-33)35(48)47(34(25)45-36)21-24-7-3-4-9-29(24)37(39,40)41;1-23-19-28(49(45)27-9-17-48-18-10-27)4-5-29(23)30-20-24-22-38-35(39-25-3-6-32(31(36)21-25)41-15-11-37-12-16-41)40-33(24)43(34(30)44)26-7-13-42(14-8-26)50(2,46)47;1-39-15-18-45-28(22-39)23-3-5-25(6-4-23)37-33-36-20-24-19-27(31-35-21-29(46-31)47(2,43)26-7-9-34-10-8-26)32(42)41(30(24)38-33)12-11-40-13-16-44-17-14-40;1-20-6-8-24(47(4)19-32(34,35)36)16-25(20)26-14-22-17-38-31(40-29(22)43(30(26)44)13-12-41(3)48(5,45)46)39-23-7-9-28(27(33)15-23)42-11-10-37-21(2)18-42;/h3-13,16-18,20,22,42H,14-15,19,21H2,1-2H3,(H,43,44,45);3-6,19-22,26-27,37,46-47H,7-18H2,1-2H3,(H,38,39,40);3-10,19-21,28H,2,11-18,22H2,1H3,(H,36,37,38);6-9,14-17,21,37H,4,10-13,18-19H2,1-3,5H3,(H,38,39,40);1H4.

What are the key properties of 2-(3-chloro-4-piperazin-1-ylanilino)-8-[1-[dihydroxy(methyl)-λ4-sulfanyl]piperidin-4-yl]-6-[2-methyl-4-(oxan-4-ylsulfinyl)phenyl]pyrido[2,3-d]pyrimidin-7-one;N-[2-[2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-[2-methyl-5-[methylidene(2,2,2-trifluoroethyl)-λ4-sulfanyl]phenyl]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide;2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-(2-methyl-3-thiophen-2-ylsulfonylphenyl)-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;methane;6-[5-(methylidene-oxo-pyridin-4-yl-λ6-sulfanyl)-1,3-thiazol-2-yl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one?

2-(3-chloro-4-piperazin-1-ylanilino)-8-[1-[dihydroxy(methyl)-λ4-sulfanyl]piperidin-4-yl]-6-[2-methyl-4-(oxan-4-ylsulfinyl)phenyl]pyrido[2,3-d]pyrimidin-7-one;N-[2-[2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-[2-methyl-5-[methylidene(2,2,2-trifluoroethyl)-λ4-sulfanyl]phenyl]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide;2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-(2-methyl-3-thiophen-2-ylsulfonylphenyl)-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;methane;6-[5-(methylidene-oxo-pyridin-4-yl-λ6-sulfanyl)-1,3-thiazol-2-yl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 2903.96 g/mol, XLogP of 23.04, 35 rotatable bonds, 9 hydrogen bond donors, and 44 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-chloro-4-piperazin-1-ylanilino)-8-[1-[dihydroxy(methyl)-λ4-sulfanyl]piperidin-4-yl]-6-[2-methyl-4-(oxan-4-ylsulfinyl)phenyl]pyrido[2,3-d]pyrimidin-7-one;N-[2-[2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-[2-methyl-5-[methylidene(2,2,2-trifluoroethyl)-λ4-sulfanyl]phenyl]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide;2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-(2-methyl-3-thiophen-2-ylsulfonylphenyl)-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;methane;6-[5-(methylidene-oxo-pyridin-4-yl-λ6-sulfanyl)-1,3-thiazol-2-yl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 160900809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).