6-[3-chloro-5-(ethyl-methylidene-oxo-λ6-sulfanyl)-2-pyridinyl]-8-[2-(dimethylamino)ethyl]-2-(3-methyl-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[2-chloro-4-(methylidene-oxo-pyridin-4-yl-λ6-sulfanyl)phenyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one;6-[2,6-dichloro-4-[methylidene(oxan-4-yl)-λ4-sulfanyl]phenyl]-2-[4-(piperidin-4-ylmethyl)anilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-(2-methyl-4-thiophen-2-ylsulfonylphenyl)-8-phenyl-2-[4-(piperidin-3-ylmethyl)anilino]pyrido[2,3-d]pyrimidin-7-one

C133H138Cl4F3N25O10S5 — CID 161281586

About 6-[3-chloro-5-(ethyl-methylidene-oxo-λ6-sulfanyl)-2-pyridinyl]-8-[2-(dimethylamino)ethyl]-2-(3-methyl-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[2-chloro-4-(methylidene-oxo-pyridin-4-yl-λ6-sulfanyl)phenyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one;6-[2,6-dichloro-4-[methylidene(oxan-4-yl)-λ4-sulfanyl]phenyl]-2-[4-(piperidin-4-ylmethyl)anilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-(2-methyl-4-thiophen-2-ylsulfonylphenyl)-8-phenyl-2-[4-(piperidin-3-ylmethyl)anilino]pyrido[2,3-d]pyrimidin-7-one

6-[3-chloro-5-(ethyl-methylidene-oxo-λ6-sulfanyl)-2-pyridinyl]-8-[2-(dimethylamino)ethyl]-2-(3-methyl-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[2-chloro-4-(methylidene-oxo-pyridin-4-yl-λ6-sulfanyl)phenyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one;6-[2,6-dichloro-4-[methylidene(oxan-4-yl)-λ4-sulfanyl]phenyl]-2-[4-(piperidin-4-ylmethyl)anilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-(2-methyl-4-thiophen-2-ylsulfonylphenyl)-8-phenyl-2-[4-(piperidin-3-ylmethyl)anilino]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 161281586) has the molecular formula C133H138Cl4F3N25O10S5 and a molecular weight of 2605.87 g/mol. Its IUPAC name is 6-[3-chloro-5-(ethyl-methylidene-oxo-λ6-sulfanyl)-2-pyridinyl]-8-[2-(dimethylamino)ethyl]-2-(3-methyl-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[2-chloro-4-(methylidene-oxo-pyridin-4-yl-λ6-sulfanyl)phenyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one;6-[2,6-dichloro-4-[methylidene(oxan-4-yl)-λ4-sulfanyl]phenyl]-2-[4-(piperidin-4-ylmethyl)anilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-(2-methyl-4-thiophen-2-ylsulfonylphenyl)-8-phenyl-2-[4-(piperidin-3-ylmethyl)anilino]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-[3-chloro-5-(ethyl-methylidene-oxo-λ6-sulfanyl)-2-pyridinyl]-8-[2-(dimethylamino)ethyl]-2-(3-methyl-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[2-chloro-4-(methylidene-oxo-pyridin-4-yl-λ6-sulfanyl)phenyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one;6-[2,6-dichloro-4-[methylidene(oxan-4-yl)-λ4-sulfanyl]phenyl]-2-[4-(piperidin-4-ylmethyl)anilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-(2-methyl-4-thiophen-2-ylsulfonylphenyl)-8-phenyl-2-[4-(piperidin-3-ylmethyl)anilino]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 161281586
• Molecular Formula: C133H138Cl4F3N25O10S5
• Molecular Weight: 2605.87 g/mol
• Exact Mass: 2601.84
• IUPAC Name: 6-[3-chloro-5-(ethyl-methylidene-oxo-λ6-sulfanyl)-2-pyridinyl]-8-[2-(dimethylamino)ethyl]-2-(3-methyl-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[2-chloro-4-(methylidene-oxo-pyridin-4-yl-λ6-sulfanyl)phenyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one;6-[2,6-dichloro-4-[methylidene(oxan-4-yl)-λ4-sulfanyl]phenyl]-2-[4-(piperidin-4-ylmethyl)anilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-(2-methyl-4-thiophen-2-ylsulfonylphenyl)-8-phenyl-2-[4-(piperidin-3-ylmethyl)anilino]pyrido[2,3-d]pyrimidin-7-one
• SMILES: C=S(=O)(CC)c1cnc(-c2cc3cnc(Nc4ccc(N5CCNCC5)c(C)c4)nc3n(CCN(C)C)c2=O)c(Cl)c1.C=S(=O)(c1ccncc1)c1ccc(-c2cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc3n(C3CCOC3)c2=O)c(Cl)c1.C=S(c1cc(Cl)c(-c2cc3cnc(Nc4ccc(CC5CCNCC5)cc4)nc3n(CC(F)(F)F)c2=O)c(Cl)c1)C1CCOCC1.Cc1cc(S(=O)(=O)c2cccs2)ccc1-c1cc2cnc(Nc3ccc(CC4CCCNC4)cc3)nc2n(-c2ccccc2)c1=O
• InChI: InChI=1S/C36H33N5O3S2.C34H34ClN7O3S.C33H34Cl2F3N5O2S.C30H37ClN8O2S/c1-24-19-30(46(43,44)33-10-6-18-45-33)15-16-31(24)32-21-27-23-38-36(40-34(27)41(35(32)42)29-8-3-2-4-9-29)39-28-13-11-25(12-14-28)20-26-7-5-17-37-22-26;1-40-14-16-41(17-15-40)25-5-3-24(4-6-25)38-34-37-21-23-19-30(33(43)42(32(23)39-34)26-11-18-45-22-26)29-8-7-28(20-31(29)35)46(2,44)27-9-12-36-13-10-27;1-46(24-8-12-45-13-9-24)25-16-27(34)29(28(35)17-25)26-15-22-18-40-32(42-30(22)43(31(26)44)19-33(36,37)38)41-23-4-2-20(3-5-23)14-21-6-10-39-11-7-21;1-6-42(5,41)23-17-25(31)27(33-19-23)24-16-21-18-34-30(36-28(21)39(29(24)40)14-13-37(3)4)35-22-7-8-26(20(2)15-22)38-11-9-32-10-12-38/h2-4,6,8-16,18-19,21,23,26,37H,5,7,17,20,22H2,1H3,(H,38,39,40);3-10,12-13,19-21,26H,2,11,14-18,22H2,1H3,(H,37,38,39);2-5,15-18,21,24,39H,1,6-14,19H2,(H,40,41,42);7-8,15-19,32H,5-6,9-14H2,1-4H3,(H,34,35,36)
• InChIKey: VFDWCTFBHAFDRL-UHFFFAOYSA-N
• XLogP: 23.51
• TPSA: 400.81 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 36
• Rotatable Bonds: 32
• Heavy Atoms: 180
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2605.87
LogP ≤ 5	23.51
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	36

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 6-[3-chloro-5-(ethyl-methylidene-oxo-λ6-sulfanyl)-2-pyridinyl]-8-[2-(dimethylamino)ethyl]-2-(3-methyl-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[2-chloro-4-(methylidene-oxo-pyridin-4-yl-λ6-sulfanyl)phenyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one;6-[2,6-dichloro-4-[methylidene(oxan-4-yl)-λ4-sulfanyl]phenyl]-2-[4-(piperidin-4-ylmethyl)anilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-(2-methyl-4-thiophen-2-ylsulfonylphenyl)-8-phenyl-2-[4-(piperidin-3-ylmethyl)anilino]pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 6-[3-chloro-5-(ethyl-methylidene-oxo-λ6-sulfanyl)-2-pyridinyl]-8-[2-(dimethylamino)ethyl]-2-(3-methyl-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[2-chloro-4-(methylidene-oxo-pyridin-4-yl-λ6-sulfanyl)phenyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one;6-[2,6-dichloro-4-[methylidene(oxan-4-yl)-λ4-sulfanyl]phenyl]-2-[4-(piperidin-4-ylmethyl)anilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-(2-methyl-4-thiophen-2-ylsulfonylphenyl)-8-phenyl-2-[4-(piperidin-3-ylmethyl)anilino]pyrido[2,3-d]pyrimidin-7-one (CID 161281586) is 6-[3-chloro-5-(ethyl-methylidene-oxo-λ6-sulfanyl)-2-pyridinyl]-8-[2-(dimethylamino)ethyl]-2-(3-methyl-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[2-chloro-4-(methylidene-oxo-pyridin-4-yl-λ6-sulfanyl)phenyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one;6-[2,6-dichloro-4-[methylidene(oxan-4-yl)-λ4-sulfanyl]phenyl]-2-[4-(piperidin-4-ylmethyl)anilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-(2-methyl-4-thiophen-2-ylsulfonylphenyl)-8-phenyl-2-[4-(piperidin-3-ylmethyl)anilino]pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 6-[3-chloro-5-(ethyl-methylidene-oxo-λ6-sulfanyl)-2-pyridinyl]-8-[2-(dimethylamino)ethyl]-2-(3-methyl-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[2-chloro-4-(methylidene-oxo-pyridin-4-yl-λ6-sulfanyl)phenyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one;6-[2,6-dichloro-4-[methylidene(oxan-4-yl)-λ4-sulfanyl]phenyl]-2-[4-(piperidin-4-ylmethyl)anilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-(2-methyl-4-thiophen-2-ylsulfonylphenyl)-8-phenyl-2-[4-(piperidin-3-ylmethyl)anilino]pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 6-[3-chloro-5-(ethyl-methylidene-oxo-λ6-sulfanyl)-2-pyridinyl]-8-[2-(dimethylamino)ethyl]-2-(3-methyl-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[2-chloro-4-(methylidene-oxo-pyridin-4-yl-λ6-sulfanyl)phenyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one;6-[2,6-dichloro-4-[methylidene(oxan-4-yl)-λ4-sulfanyl]phenyl]-2-[4-(piperidin-4-ylmethyl)anilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-(2-methyl-4-thiophen-2-ylsulfonylphenyl)-8-phenyl-2-[4-(piperidin-3-ylmethyl)anilino]pyrido[2,3-d]pyrimidin-7-one is C=S(=O)(CC)c1cnc(-c2cc3cnc(Nc4ccc(N5CCNCC5)c(C)c4)nc3n(CCN(C)C)c2=O)c(Cl)c1.C=S(=O)(c1ccncc1)c1ccc(-c2cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc3n(C3CCOC3)c2=O)c(Cl)c1.C=S(c1cc(Cl)c(-c2cc3cnc(Nc4ccc(CC5CCNCC5)cc4)nc3n(CC(F)(F)F)c2=O)c(Cl)c1)C1CCOCC1.Cc1cc(S(=O)(=O)c2cccs2)ccc1-c1cc2cnc(Nc3ccc(CC4CCCNC4)cc3)nc2n(-c2ccccc2)c1=O.

What is the InChIKey of 6-[3-chloro-5-(ethyl-methylidene-oxo-λ6-sulfanyl)-2-pyridinyl]-8-[2-(dimethylamino)ethyl]-2-(3-methyl-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[2-chloro-4-(methylidene-oxo-pyridin-4-yl-λ6-sulfanyl)phenyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one;6-[2,6-dichloro-4-[methylidene(oxan-4-yl)-λ4-sulfanyl]phenyl]-2-[4-(piperidin-4-ylmethyl)anilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-(2-methyl-4-thiophen-2-ylsulfonylphenyl)-8-phenyl-2-[4-(piperidin-3-ylmethyl)anilino]pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is VFDWCTFBHAFDRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33N5O3S2.C34H34ClN7O3S.C33H34Cl2F3N5O2S.C30H37ClN8O2S/c1-24-19-30(46(43,44)33-10-6-18-45-33)15-16-31(24)32-21-27-23-38-36(40-34(27)41(35(32)42)29-8-3-2-4-9-29)39-28-13-11-25(12-14-28)20-26-7-5-17-37-22-26;1-40-14-16-41(17-15-40)25-5-3-24(4-6-25)38-34-37-21-23-19-30(33(43)42(32(23)39-34)26-11-18-45-22-26)29-8-7-28(20-31(29)35)46(2,44)27-9-12-36-13-10-27;1-46(24-8-12-45-13-9-24)25-16-27(34)29(28(35)17-25)26-15-22-18-40-32(42-30(22)43(31(26)44)19-33(36,37)38)41-23-4-2-20(3-5-23)14-21-6-10-39-11-7-21;1-6-42(5,41)23-17-25(31)27(33-19-23)24-16-21-18-34-30(36-28(21)39(29(24)40)14-13-37(3)4)35-22-7-8-26(20(2)15-22)38-11-9-32-10-12-38/h2-4,6,8-16,18-19,21,23,26,37H,5,7,17,20,22H2,1H3,(H,38,39,40);3-10,12-13,19-21,26H,2,11,14-18,22H2,1H3,(H,37,38,39);2-5,15-18,21,24,39H,1,6-14,19H2,(H,40,41,42);7-8,15-19,32H,5-6,9-14H2,1-4H3,(H,34,35,36).

What are the key properties of 6-[3-chloro-5-(ethyl-methylidene-oxo-λ6-sulfanyl)-2-pyridinyl]-8-[2-(dimethylamino)ethyl]-2-(3-methyl-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[2-chloro-4-(methylidene-oxo-pyridin-4-yl-λ6-sulfanyl)phenyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one;6-[2,6-dichloro-4-[methylidene(oxan-4-yl)-λ4-sulfanyl]phenyl]-2-[4-(piperidin-4-ylmethyl)anilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-(2-methyl-4-thiophen-2-ylsulfonylphenyl)-8-phenyl-2-[4-(piperidin-3-ylmethyl)anilino]pyrido[2,3-d]pyrimidin-7-one?

6-[3-chloro-5-(ethyl-methylidene-oxo-λ6-sulfanyl)-2-pyridinyl]-8-[2-(dimethylamino)ethyl]-2-(3-methyl-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[2-chloro-4-(methylidene-oxo-pyridin-4-yl-λ6-sulfanyl)phenyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one;6-[2,6-dichloro-4-[methylidene(oxan-4-yl)-λ4-sulfanyl]phenyl]-2-[4-(piperidin-4-ylmethyl)anilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-(2-methyl-4-thiophen-2-ylsulfonylphenyl)-8-phenyl-2-[4-(piperidin-3-ylmethyl)anilino]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 2605.87 g/mol, XLogP of 23.51, 32 rotatable bonds, 7 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-chloro-5-(ethyl-methylidene-oxo-λ6-sulfanyl)-2-pyridinyl]-8-[2-(dimethylamino)ethyl]-2-(3-methyl-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[2-chloro-4-(methylidene-oxo-pyridin-4-yl-λ6-sulfanyl)phenyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one;6-[2,6-dichloro-4-[methylidene(oxan-4-yl)-λ4-sulfanyl]phenyl]-2-[4-(piperidin-4-ylmethyl)anilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-(2-methyl-4-thiophen-2-ylsulfonylphenyl)-8-phenyl-2-[4-(piperidin-3-ylmethyl)anilino]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 161281586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).