6-[5-(cyclopropyl-methylidene-oxo-λ6-sulfanyl)-1,3-thiazol-2-yl]-8-(2-morpholin-4-ylethyl)-2-[4-(piperidin-3-ylmethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[4-(methyl-methylidene-oxo-λ6-sulfanyl)thiophen-2-yl]-2-(3-methyl-4-piperazin-1-ylanilino)-8-(2-oxo-2-pyrrolidin-1-ylethyl)pyrido[2,3-d]pyrimidin-7-one;6-[5-methyl-1-(1-methylpiperidin-4-yl)sulfonylimidazol-4-yl]-2-[4-(4-methylpiperazin-1-yl)anilino]-8-(oxan-4-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;6-[1-methyl-4-(oxan-4-ylsulfinyl)-4H-imidazol-1-ium-2-yl]-2-[4-(1-methylpiperidin-4-yl)anilino]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one

C128H156N31O13S7+ — CID 160538276

About 6-[5-(cyclopropyl-methylidene-oxo-λ6-sulfanyl)-1,3-thiazol-2-yl]-8-(2-morpholin-4-ylethyl)-2-[4-(piperidin-3-ylmethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[4-(methyl-methylidene-oxo-λ6-sulfanyl)thiophen-2-yl]-2-(3-methyl-4-piperazin-1-ylanilino)-8-(2-oxo-2-pyrrolidin-1-ylethyl)pyrido[2,3-d]pyrimidin-7-one;6-[5-methyl-1-(1-methylpiperidin-4-yl)sulfonylimidazol-4-yl]-2-[4-(4-methylpiperazin-1-yl)anilino]-8-(oxan-4-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;6-[1-methyl-4-(oxan-4-ylsulfinyl)-4H-imidazol-1-ium-2-yl]-2-[4-(1-methylpiperidin-4-yl)anilino]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one

6-[5-(cyclopropyl-methylidene-oxo-λ6-sulfanyl)-1,3-thiazol-2-yl]-8-(2-morpholin-4-ylethyl)-2-[4-(piperidin-3-ylmethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[4-(methyl-methylidene-oxo-λ6-sulfanyl)thiophen-2-yl]-2-(3-methyl-4-piperazin-1-ylanilino)-8-(2-oxo-2-pyrrolidin-1-ylethyl)pyrido[2,3-d]pyrimidin-7-one;6-[5-methyl-1-(1-methylpiperidin-4-yl)sulfonylimidazol-4-yl]-2-[4-(4-methylpiperazin-1-yl)anilino]-8-(oxan-4-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;6-[1-methyl-4-(oxan-4-ylsulfinyl)-4H-imidazol-1-ium-2-yl]-2-[4-(1-methylpiperidin-4-yl)anilino]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 160538276) has the molecular formula C128H156N31O13S7+ and a molecular weight of 2561.33 g/mol. Its IUPAC name is 6-[5-(cyclopropyl-methylidene-oxo-λ6-sulfanyl)-1,3-thiazol-2-yl]-8-(2-morpholin-4-ylethyl)-2-[4-(piperidin-3-ylmethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[4-(methyl-methylidene-oxo-λ6-sulfanyl)thiophen-2-yl]-2-(3-methyl-4-piperazin-1-ylanilino)-8-(2-oxo-2-pyrrolidin-1-ylethyl)pyrido[2,3-d]pyrimidin-7-one;6-[5-methyl-1-(1-methylpiperidin-4-yl)sulfonylimidazol-4-yl]-2-[4-(4-methylpiperazin-1-yl)anilino]-8-(oxan-4-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;6-[1-methyl-4-(oxan-4-ylsulfinyl)-4H-imidazol-1-ium-2-yl]-2-[4-(1-methylpiperidin-4-yl)anilino]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-[5-(cyclopropyl-methylidene-oxo-λ6-sulfanyl)-1,3-thiazol-2-yl]-8-(2-morpholin-4-ylethyl)-2-[4-(piperidin-3-ylmethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[4-(methyl-methylidene-oxo-λ6-sulfanyl)thiophen-2-yl]-2-(3-methyl-4-piperazin-1-ylanilino)-8-(2-oxo-2-pyrrolidin-1-ylethyl)pyrido[2,3-d]pyrimidin-7-one;6-[5-methyl-1-(1-methylpiperidin-4-yl)sulfonylimidazol-4-yl]-2-[4-(4-methylpiperazin-1-yl)anilino]-8-(oxan-4-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;6-[1-methyl-4-(oxan-4-ylsulfinyl)-4H-imidazol-1-ium-2-yl]-2-[4-(1-methylpiperidin-4-yl)anilino]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 160538276
• Molecular Formula: C128H156N31O13S7+
• Molecular Weight: 2561.33 g/mol
• Exact Mass: 2559.05
• IUPAC Name: 6-[5-(cyclopropyl-methylidene-oxo-λ6-sulfanyl)-1,3-thiazol-2-yl]-8-(2-morpholin-4-ylethyl)-2-[4-(piperidin-3-ylmethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[4-(methyl-methylidene-oxo-λ6-sulfanyl)thiophen-2-yl]-2-(3-methyl-4-piperazin-1-ylanilino)-8-(2-oxo-2-pyrrolidin-1-ylethyl)pyrido[2,3-d]pyrimidin-7-one;6-[5-methyl-1-(1-methylpiperidin-4-yl)sulfonylimidazol-4-yl]-2-[4-(4-methylpiperazin-1-yl)anilino]-8-(oxan-4-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;6-[1-methyl-4-(oxan-4-ylsulfinyl)-4H-imidazol-1-ium-2-yl]-2-[4-(1-methylpiperidin-4-yl)anilino]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one
• SMILES: C=S(=O)(c1cnc(-c2cc3cnc(Nc4ccc(CC5CCCNC5)cc4)nc3n(CCN3CCOCC3)c2=O)s1)C1CC1.C=S(C)(=O)c1csc(-c2cc3cnc(Nc4ccc(N5CCNCC5)c(C)c4)nc3n(CC(=O)N3CCCC3)c2=O)c1.CN1CCC(c2ccc(Nc3ncc4cc(C5=NC(S(=O)C6CCOCC6)C=[N+]5C)c(=O)n(Cc5nccs5)c4n3)cc2)CC1.Cc1c(-c2cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc3n(CC3CCOCC3)c2=O)ncn1S(=O)(=O)C1CCN(C)CC1
• InChI: InChI=1S/C34H45N9O4S.C32H36N8O3S2.C32H39N7O3S2.C30H35N7O3S2/c1-24-31(36-23-43(24)48(45,46)29-8-12-39(2)13-9-29)30-20-26-21-35-34(38-32(26)42(33(30)44)22-25-10-18-47-19-11-25)37-27-4-6-28(7-5-27)41-16-14-40(3)15-17-41;1-38-12-7-22(8-13-38)21-3-5-24(6-4-21)35-32-34-18-23-17-26(31(41)40(29(23)37-32)19-27-33-11-16-44-27)30-36-28(20-39(30)2)45(42)25-9-14-43-15-10-25;1-44(41,26-8-9-26)28-21-34-30(43-28)27-18-24-20-35-32(36-25-6-4-22(5-7-25)17-23-3-2-10-33-19-23)37-29(24)39(31(27)40)12-11-38-13-15-42-16-14-38;1-20-14-22(6-7-25(20)35-12-8-31-9-13-35)33-30-32-17-21-15-24(26-16-23(19-41-26)42(2,3)40)29(39)37(28(21)34-30)18-27(38)36-10-4-5-11-36/h4-7,20-21,23,25,29H,8-19,22H2,1-3H3,(H,35,37,38);3-6,11,16-18,20,22,25,28H,7-10,12-15,19H2,1-2H3;4-7,18,20-21,23,26,33H,1-3,8-17,19H2,(H,35,36,37);6-7,14-17,19,31H,2,4-5,8-13,18H2,1,3H3,(H,32,33,34)/p+1
• InChIKey: PGCRIIQYNXPRNT-UHFFFAOYSA-O
• XLogP: 13.81
• TPSA: 475.06 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 45
• Rotatable Bonds: 33
• Heavy Atoms: 179
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2561.33
LogP ≤ 5	13.81
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	45

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[5-(cyclopropyl-methylidene-oxo-λ6-sulfanyl)-1,3-thiazol-2-yl]-8-(2-morpholin-4-ylethyl)-2-[4-(piperidin-3-ylmethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[4-(methyl-methylidene-oxo-λ6-sulfanyl)thiophen-2-yl]-2-(3-methyl-4-piperazin-1-ylanilino)-8-(2-oxo-2-pyrrolidin-1-ylethyl)pyrido[2,3-d]pyrimidin-7-one;6-[5-methyl-1-(1-methylpiperidin-4-yl)sulfonylimidazol-4-yl]-2-[4-(4-methylpiperazin-1-yl)anilino]-8-(oxan-4-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;6-[1-methyl-4-(oxan-4-ylsulfinyl)-4H-imidazol-1-ium-2-yl]-2-[4-(1-methylpiperidin-4-yl)anilino]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 6-[5-(cyclopropyl-methylidene-oxo-λ6-sulfanyl)-1,3-thiazol-2-yl]-8-(2-morpholin-4-ylethyl)-2-[4-(piperidin-3-ylmethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[4-(methyl-methylidene-oxo-λ6-sulfanyl)thiophen-2-yl]-2-(3-methyl-4-piperazin-1-ylanilino)-8-(2-oxo-2-pyrrolidin-1-ylethyl)pyrido[2,3-d]pyrimidin-7-one;6-[5-methyl-1-(1-methylpiperidin-4-yl)sulfonylimidazol-4-yl]-2-[4-(4-methylpiperazin-1-yl)anilino]-8-(oxan-4-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;6-[1-methyl-4-(oxan-4-ylsulfinyl)-4H-imidazol-1-ium-2-yl]-2-[4-(1-methylpiperidin-4-yl)anilino]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one (CID 160538276) is 6-[5-(cyclopropyl-methylidene-oxo-λ6-sulfanyl)-1,3-thiazol-2-yl]-8-(2-morpholin-4-ylethyl)-2-[4-(piperidin-3-ylmethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[4-(methyl-methylidene-oxo-λ6-sulfanyl)thiophen-2-yl]-2-(3-methyl-4-piperazin-1-ylanilino)-8-(2-oxo-2-pyrrolidin-1-ylethyl)pyrido[2,3-d]pyrimidin-7-one;6-[5-methyl-1-(1-methylpiperidin-4-yl)sulfonylimidazol-4-yl]-2-[4-(4-methylpiperazin-1-yl)anilino]-8-(oxan-4-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;6-[1-methyl-4-(oxan-4-ylsulfinyl)-4H-imidazol-1-ium-2-yl]-2-[4-(1-methylpiperidin-4-yl)anilino]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 6-[5-(cyclopropyl-methylidene-oxo-λ6-sulfanyl)-1,3-thiazol-2-yl]-8-(2-morpholin-4-ylethyl)-2-[4-(piperidin-3-ylmethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[4-(methyl-methylidene-oxo-λ6-sulfanyl)thiophen-2-yl]-2-(3-methyl-4-piperazin-1-ylanilino)-8-(2-oxo-2-pyrrolidin-1-ylethyl)pyrido[2,3-d]pyrimidin-7-one;6-[5-methyl-1-(1-methylpiperidin-4-yl)sulfonylimidazol-4-yl]-2-[4-(4-methylpiperazin-1-yl)anilino]-8-(oxan-4-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;6-[1-methyl-4-(oxan-4-ylsulfinyl)-4H-imidazol-1-ium-2-yl]-2-[4-(1-methylpiperidin-4-yl)anilino]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 6-[5-(cyclopropyl-methylidene-oxo-λ6-sulfanyl)-1,3-thiazol-2-yl]-8-(2-morpholin-4-ylethyl)-2-[4-(piperidin-3-ylmethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[4-(methyl-methylidene-oxo-λ6-sulfanyl)thiophen-2-yl]-2-(3-methyl-4-piperazin-1-ylanilino)-8-(2-oxo-2-pyrrolidin-1-ylethyl)pyrido[2,3-d]pyrimidin-7-one;6-[5-methyl-1-(1-methylpiperidin-4-yl)sulfonylimidazol-4-yl]-2-[4-(4-methylpiperazin-1-yl)anilino]-8-(oxan-4-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;6-[1-methyl-4-(oxan-4-ylsulfinyl)-4H-imidazol-1-ium-2-yl]-2-[4-(1-methylpiperidin-4-yl)anilino]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one is C=S(=O)(c1cnc(-c2cc3cnc(Nc4ccc(CC5CCCNC5)cc4)nc3n(CCN3CCOCC3)c2=O)s1)C1CC1.C=S(C)(=O)c1csc(-c2cc3cnc(Nc4ccc(N5CCNCC5)c(C)c4)nc3n(CC(=O)N3CCCC3)c2=O)c1.CN1CCC(c2ccc(Nc3ncc4cc(C5=NC(S(=O)C6CCOCC6)C=[N+]5C)c(=O)n(Cc5nccs5)c4n3)cc2)CC1.Cc1c(-c2cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc3n(CC3CCOCC3)c2=O)ncn1S(=O)(=O)C1CCN(C)CC1.

What is the InChIKey of 6-[5-(cyclopropyl-methylidene-oxo-λ6-sulfanyl)-1,3-thiazol-2-yl]-8-(2-morpholin-4-ylethyl)-2-[4-(piperidin-3-ylmethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[4-(methyl-methylidene-oxo-λ6-sulfanyl)thiophen-2-yl]-2-(3-methyl-4-piperazin-1-ylanilino)-8-(2-oxo-2-pyrrolidin-1-ylethyl)pyrido[2,3-d]pyrimidin-7-one;6-[5-methyl-1-(1-methylpiperidin-4-yl)sulfonylimidazol-4-yl]-2-[4-(4-methylpiperazin-1-yl)anilino]-8-(oxan-4-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;6-[1-methyl-4-(oxan-4-ylsulfinyl)-4H-imidazol-1-ium-2-yl]-2-[4-(1-methylpiperidin-4-yl)anilino]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is PGCRIIQYNXPRNT-UHFFFAOYSA-O. The full InChI is InChI=1S/C34H45N9O4S.C32H36N8O3S2.C32H39N7O3S2.C30H35N7O3S2/c1-24-31(36-23-43(24)48(45,46)29-8-12-39(2)13-9-29)30-20-26-21-35-34(38-32(26)42(33(30)44)22-25-10-18-47-19-11-25)37-27-4-6-28(7-5-27)41-16-14-40(3)15-17-41;1-38-12-7-22(8-13-38)21-3-5-24(6-4-21)35-32-34-18-23-17-26(31(41)40(29(23)37-32)19-27-33-11-16-44-27)30-36-28(20-39(30)2)45(42)25-9-14-43-15-10-25;1-44(41,26-8-9-26)28-21-34-30(43-28)27-18-24-20-35-32(36-25-6-4-22(5-7-25)17-23-3-2-10-33-19-23)37-29(24)39(31(27)40)12-11-38-13-15-42-16-14-38;1-20-14-22(6-7-25(20)35-12-8-31-9-13-35)33-30-32-17-21-15-24(26-16-23(19-41-26)42(2,3)40)29(39)37(28(21)34-30)18-27(38)36-10-4-5-11-36/h4-7,20-21,23,25,29H,8-19,22H2,1-3H3,(H,35,37,38);3-6,11,16-18,20,22,25,28H,7-10,12-15,19H2,1-2H3;4-7,18,20-21,23,26,33H,1-3,8-17,19H2,(H,35,36,37);6-7,14-17,19,31H,2,4-5,8-13,18H2,1,3H3,(H,32,33,34)/p+1.

What are the key properties of 6-[5-(cyclopropyl-methylidene-oxo-λ6-sulfanyl)-1,3-thiazol-2-yl]-8-(2-morpholin-4-ylethyl)-2-[4-(piperidin-3-ylmethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[4-(methyl-methylidene-oxo-λ6-sulfanyl)thiophen-2-yl]-2-(3-methyl-4-piperazin-1-ylanilino)-8-(2-oxo-2-pyrrolidin-1-ylethyl)pyrido[2,3-d]pyrimidin-7-one;6-[5-methyl-1-(1-methylpiperidin-4-yl)sulfonylimidazol-4-yl]-2-[4-(4-methylpiperazin-1-yl)anilino]-8-(oxan-4-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;6-[1-methyl-4-(oxan-4-ylsulfinyl)-4H-imidazol-1-ium-2-yl]-2-[4-(1-methylpiperidin-4-yl)anilino]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one?

6-[5-(cyclopropyl-methylidene-oxo-λ6-sulfanyl)-1,3-thiazol-2-yl]-8-(2-morpholin-4-ylethyl)-2-[4-(piperidin-3-ylmethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[4-(methyl-methylidene-oxo-λ6-sulfanyl)thiophen-2-yl]-2-(3-methyl-4-piperazin-1-ylanilino)-8-(2-oxo-2-pyrrolidin-1-ylethyl)pyrido[2,3-d]pyrimidin-7-one;6-[5-methyl-1-(1-methylpiperidin-4-yl)sulfonylimidazol-4-yl]-2-[4-(4-methylpiperazin-1-yl)anilino]-8-(oxan-4-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;6-[1-methyl-4-(oxan-4-ylsulfinyl)-4H-imidazol-1-ium-2-yl]-2-[4-(1-methylpiperidin-4-yl)anilino]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 2561.33 g/mol, XLogP of 13.81, 33 rotatable bonds, 6 hydrogen bond donors, and 45 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-(cyclopropyl-methylidene-oxo-λ6-sulfanyl)-1,3-thiazol-2-yl]-8-(2-morpholin-4-ylethyl)-2-[4-(piperidin-3-ylmethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[4-(methyl-methylidene-oxo-λ6-sulfanyl)thiophen-2-yl]-2-(3-methyl-4-piperazin-1-ylanilino)-8-(2-oxo-2-pyrrolidin-1-ylethyl)pyrido[2,3-d]pyrimidin-7-one;6-[5-methyl-1-(1-methylpiperidin-4-yl)sulfonylimidazol-4-yl]-2-[4-(4-methylpiperazin-1-yl)anilino]-8-(oxan-4-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;6-[1-methyl-4-(oxan-4-ylsulfinyl)-4H-imidazol-1-ium-2-yl]-2-[4-(1-methylpiperidin-4-yl)anilino]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 160538276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).