6-[4-(benzenesulfinyl)-1-methyl-4H-imidazol-1-ium-2-yl]-8-[2-(dimethylamino)ethyl]-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[5-[methylidene-oxo-(1,3-thiazol-5-yl)-λ6-sulfanyl]-1,3-thiazol-2-yl]-2-(4-morpholin-2-ylanilino)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-[4-[methylidene-oxo-(2,2,2-trifluoroethyl)-λ6-sulfanyl]thiophen-2-yl]-2-(4-pyrrolidin-3-yloxyanilino)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-(5-methyl-1-pyridin-4-ylsulfonylimidazol-4-yl)-8-phenyl-2-[4-(pyrrolidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen

C116H118F6N31O11S8+ — CID 160581626

About 6-[4-(benzenesulfinyl)-1-methyl-4H-imidazol-1-ium-2-yl]-8-[2-(dimethylamino)ethyl]-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[5-[methylidene-oxo-(1,3-thiazol-5-yl)-λ6-sulfanyl]-1,3-thiazol-2-yl]-2-(4-morpholin-2-ylanilino)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-[4-[methylidene-oxo-(2,2,2-trifluoroethyl)-λ6-sulfanyl]thiophen-2-yl]-2-(4-pyrrolidin-3-yloxyanilino)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-(5-methyl-1-pyridin-4-ylsulfonylimidazol-4-yl)-8-phenyl-2-[4-(pyrrolidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen

6-[4-(benzenesulfinyl)-1-methyl-4H-imidazol-1-ium-2-yl]-8-[2-(dimethylamino)ethyl]-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[5-[methylidene-oxo-(1,3-thiazol-5-yl)-λ6-sulfanyl]-1,3-thiazol-2-yl]-2-(4-morpholin-2-ylanilino)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-[4-[methylidene-oxo-(2,2,2-trifluoroethyl)-λ6-sulfanyl]thiophen-2-yl]-2-(4-pyrrolidin-3-yloxyanilino)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-(5-methyl-1-pyridin-4-ylsulfonylimidazol-4-yl)-8-phenyl-2-[4-(pyrrolidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen (PubChem CID 160581626) has the molecular formula C116H118F6N31O11S8+ and a molecular weight of 2492.95 g/mol. Its IUPAC name is 6-[4-(benzenesulfinyl)-1-methyl-4H-imidazol-1-ium-2-yl]-8-[2-(dimethylamino)ethyl]-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[5-[methylidene-oxo-(1,3-thiazol-5-yl)-λ6-sulfanyl]-1,3-thiazol-2-yl]-2-(4-morpholin-2-ylanilino)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-[4-[methylidene-oxo-(2,2,2-trifluoroethyl)-λ6-sulfanyl]thiophen-2-yl]-2-(4-pyrrolidin-3-yloxyanilino)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-(5-methyl-1-pyridin-4-ylsulfonylimidazol-4-yl)-8-phenyl-2-[4-(pyrrolidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen.

Molecular Properties

• Compound Name: 6-[4-(benzenesulfinyl)-1-methyl-4H-imidazol-1-ium-2-yl]-8-[2-(dimethylamino)ethyl]-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[5-[methylidene-oxo-(1,3-thiazol-5-yl)-λ6-sulfanyl]-1,3-thiazol-2-yl]-2-(4-morpholin-2-ylanilino)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-[4-[methylidene-oxo-(2,2,2-trifluoroethyl)-λ6-sulfanyl]thiophen-2-yl]-2-(4-pyrrolidin-3-yloxyanilino)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-(5-methyl-1-pyridin-4-ylsulfonylimidazol-4-yl)-8-phenyl-2-[4-(pyrrolidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen
• PubChem CID: 160581626
• Molecular Formula: C116H118F6N31O11S8+
• Molecular Weight: 2492.95 g/mol
• Exact Mass: 2490.73
• IUPAC Name: 6-[4-(benzenesulfinyl)-1-methyl-4H-imidazol-1-ium-2-yl]-8-[2-(dimethylamino)ethyl]-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[5-[methylidene-oxo-(1,3-thiazol-5-yl)-λ6-sulfanyl]-1,3-thiazol-2-yl]-2-(4-morpholin-2-ylanilino)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-[4-[methylidene-oxo-(2,2,2-trifluoroethyl)-λ6-sulfanyl]thiophen-2-yl]-2-(4-pyrrolidin-3-yloxyanilino)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-(5-methyl-1-pyridin-4-ylsulfonylimidazol-4-yl)-8-phenyl-2-[4-(pyrrolidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen
• SMILES: C=S(=O)(CC(F)(F)F)c1csc(-c2cc3cnc(Nc4ccc(OC5CCNC5)cc4)nc3n(CC(F)(F)F)c2=O)c1.C=S(=O)(c1cncs1)c1cnc(-c2cc3cnc(Nc4ccc(C5CNCCO5)cc4)nc3n(-c3nccs3)c2=O)s1.CN(C)CCn1c(=O)c(C2=NC(S(=O)c3ccccc3)C=[N+]2C)cc2cnc(Nc3ccc(N4CCNCC4)cc3)nc21.Cc1c(-c2cc3cnc(Nc4ccc(NC5CCNC5)cc4)nc3n(-c3ccccc3)c2=O)ncn1S(=O)(=O)c1ccncc1.[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C32H29N9O3S.C31H35N9O2S.C27H22N8O3S4.C26H23F6N5O3S2.4H2/c1-21-29(36-20-40(21)45(43,44)27-12-15-33-16-13-27)28-17-22-18-35-32(39-30(22)41(31(28)42)26-5-3-2-4-6-26)38-24-9-7-23(8-10-24)37-25-11-14-34-19-25;1-37(2)17-18-40-28-22(20-33-31(36-28)34-23-9-11-24(12-10-23)39-15-13-32-14-16-39)19-26(30(40)41)29-35-27(21-38(29)3)43(42)25-7-5-4-6-8-25;1-42(37,21-13-29-15-40-21)22-14-31-24(41-22)19-10-17-11-32-26(34-23(17)35(25(19)36)27-30-7-9-39-27)33-18-4-2-16(3-5-18)20-12-28-6-8-38-20;1-42(39,14-26(30,31)32)19-9-21(41-12-19)20-8-15-10-34-24(36-22(15)37(23(20)38)13-25(27,28)29)35-16-2-4-17(5-3-16)40-18-6-7-33-11-18;;;;/h2-10,12-13,15-18,20,25,34,37H,11,14,19H2,1H3,(H,35,38,39);4-12,19-21,27,32H,13-18H2,1-3H3;2-5,7,9-11,13-15,20,28H,1,6,8,12H2,(H,32,33,34);2-5,8-10,12,18,33H,1,6-7,11,13-14H2,(H,34,35,36);4*1H/p+1
• InChIKey: DDLRKXOQAWZXCG-UHFFFAOYSA-O
• XLogP: 16.76
• TPSA: 494.43 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 45
• Rotatable Bonds: 32
• Heavy Atoms: 172
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2492.95
LogP ≤ 5	16.76
H-Bond Donors ≤ 5	9
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-[4-(benzenesulfinyl)-1-methyl-4H-imidazol-1-ium-2-yl]-8-[2-(dimethylamino)ethyl]-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[5-[methylidene-oxo-(1,3-thiazol-5-yl)-λ6-sulfanyl]-1,3-thiazol-2-yl]-2-(4-morpholin-2-ylanilino)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-[4-[methylidene-oxo-(2,2,2-trifluoroethyl)-λ6-sulfanyl]thiophen-2-yl]-2-(4-pyrrolidin-3-yloxyanilino)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-(5-methyl-1-pyridin-4-ylsulfonylimidazol-4-yl)-8-phenyl-2-[4-(pyrrolidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen?

The IUPAC name of 6-[4-(benzenesulfinyl)-1-methyl-4H-imidazol-1-ium-2-yl]-8-[2-(dimethylamino)ethyl]-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[5-[methylidene-oxo-(1,3-thiazol-5-yl)-λ6-sulfanyl]-1,3-thiazol-2-yl]-2-(4-morpholin-2-ylanilino)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-[4-[methylidene-oxo-(2,2,2-trifluoroethyl)-λ6-sulfanyl]thiophen-2-yl]-2-(4-pyrrolidin-3-yloxyanilino)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-(5-methyl-1-pyridin-4-ylsulfonylimidazol-4-yl)-8-phenyl-2-[4-(pyrrolidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen (CID 160581626) is 6-[4-(benzenesulfinyl)-1-methyl-4H-imidazol-1-ium-2-yl]-8-[2-(dimethylamino)ethyl]-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[5-[methylidene-oxo-(1,3-thiazol-5-yl)-λ6-sulfanyl]-1,3-thiazol-2-yl]-2-(4-morpholin-2-ylanilino)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-[4-[methylidene-oxo-(2,2,2-trifluoroethyl)-λ6-sulfanyl]thiophen-2-yl]-2-(4-pyrrolidin-3-yloxyanilino)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-(5-methyl-1-pyridin-4-ylsulfonylimidazol-4-yl)-8-phenyl-2-[4-(pyrrolidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen.

What is the SMILES notation for 6-[4-(benzenesulfinyl)-1-methyl-4H-imidazol-1-ium-2-yl]-8-[2-(dimethylamino)ethyl]-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[5-[methylidene-oxo-(1,3-thiazol-5-yl)-λ6-sulfanyl]-1,3-thiazol-2-yl]-2-(4-morpholin-2-ylanilino)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-[4-[methylidene-oxo-(2,2,2-trifluoroethyl)-λ6-sulfanyl]thiophen-2-yl]-2-(4-pyrrolidin-3-yloxyanilino)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-(5-methyl-1-pyridin-4-ylsulfonylimidazol-4-yl)-8-phenyl-2-[4-(pyrrolidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen?

The canonical SMILES for 6-[4-(benzenesulfinyl)-1-methyl-4H-imidazol-1-ium-2-yl]-8-[2-(dimethylamino)ethyl]-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[5-[methylidene-oxo-(1,3-thiazol-5-yl)-λ6-sulfanyl]-1,3-thiazol-2-yl]-2-(4-morpholin-2-ylanilino)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-[4-[methylidene-oxo-(2,2,2-trifluoroethyl)-λ6-sulfanyl]thiophen-2-yl]-2-(4-pyrrolidin-3-yloxyanilino)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-(5-methyl-1-pyridin-4-ylsulfonylimidazol-4-yl)-8-phenyl-2-[4-(pyrrolidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen is C=S(=O)(CC(F)(F)F)c1csc(-c2cc3cnc(Nc4ccc(OC5CCNC5)cc4)nc3n(CC(F)(F)F)c2=O)c1.C=S(=O)(c1cncs1)c1cnc(-c2cc3cnc(Nc4ccc(C5CNCCO5)cc4)nc3n(-c3nccs3)c2=O)s1.CN(C)CCn1c(=O)c(C2=NC(S(=O)c3ccccc3)C=[N+]2C)cc2cnc(Nc3ccc(N4CCNCC4)cc3)nc21.Cc1c(-c2cc3cnc(Nc4ccc(NC5CCNC5)cc4)nc3n(-c3ccccc3)c2=O)ncn1S(=O)(=O)c1ccncc1.[H][H].[H][H].[H][H].[H][H].

What is the InChIKey of 6-[4-(benzenesulfinyl)-1-methyl-4H-imidazol-1-ium-2-yl]-8-[2-(dimethylamino)ethyl]-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[5-[methylidene-oxo-(1,3-thiazol-5-yl)-λ6-sulfanyl]-1,3-thiazol-2-yl]-2-(4-morpholin-2-ylanilino)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-[4-[methylidene-oxo-(2,2,2-trifluoroethyl)-λ6-sulfanyl]thiophen-2-yl]-2-(4-pyrrolidin-3-yloxyanilino)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-(5-methyl-1-pyridin-4-ylsulfonylimidazol-4-yl)-8-phenyl-2-[4-(pyrrolidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen?

The InChIKey is DDLRKXOQAWZXCG-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H29N9O3S.C31H35N9O2S.C27H22N8O3S4.C26H23F6N5O3S2.4H2/c1-21-29(36-20-40(21)45(43,44)27-12-15-33-16-13-27)28-17-22-18-35-32(39-30(22)41(31(28)42)26-5-3-2-4-6-26)38-24-9-7-23(8-10-24)37-25-11-14-34-19-25;1-37(2)17-18-40-28-22(20-33-31(36-28)34-23-9-11-24(12-10-23)39-15-13-32-14-16-39)19-26(30(40)41)29-35-27(21-38(29)3)43(42)25-7-5-4-6-8-25;1-42(37,21-13-29-15-40-21)22-14-31-24(41-22)19-10-17-11-32-26(34-23(17)35(25(19)36)27-30-7-9-39-27)33-18-4-2-16(3-5-18)20-12-28-6-8-38-20;1-42(39,14-26(30,31)32)19-9-21(41-12-19)20-8-15-10-34-24(36-22(15)37(23(20)38)13-25(27,28)29)35-16-2-4-17(5-3-16)40-18-6-7-33-11-18;;;;/h2-10,12-13,15-18,20,25,34,37H,11,14,19H2,1H3,(H,35,38,39);4-12,19-21,27,32H,13-18H2,1-3H3;2-5,7,9-11,13-15,20,28H,1,6,8,12H2,(H,32,33,34);2-5,8-10,12,18,33H,1,6-7,11,13-14H2,(H,34,35,36);4*1H/p+1.

What are the key properties of 6-[4-(benzenesulfinyl)-1-methyl-4H-imidazol-1-ium-2-yl]-8-[2-(dimethylamino)ethyl]-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[5-[methylidene-oxo-(1,3-thiazol-5-yl)-λ6-sulfanyl]-1,3-thiazol-2-yl]-2-(4-morpholin-2-ylanilino)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-[4-[methylidene-oxo-(2,2,2-trifluoroethyl)-λ6-sulfanyl]thiophen-2-yl]-2-(4-pyrrolidin-3-yloxyanilino)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-(5-methyl-1-pyridin-4-ylsulfonylimidazol-4-yl)-8-phenyl-2-[4-(pyrrolidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen?

6-[4-(benzenesulfinyl)-1-methyl-4H-imidazol-1-ium-2-yl]-8-[2-(dimethylamino)ethyl]-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[5-[methylidene-oxo-(1,3-thiazol-5-yl)-λ6-sulfanyl]-1,3-thiazol-2-yl]-2-(4-morpholin-2-ylanilino)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-[4-[methylidene-oxo-(2,2,2-trifluoroethyl)-λ6-sulfanyl]thiophen-2-yl]-2-(4-pyrrolidin-3-yloxyanilino)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-(5-methyl-1-pyridin-4-ylsulfonylimidazol-4-yl)-8-phenyl-2-[4-(pyrrolidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen has a molecular weight of 2492.95 g/mol, XLogP of 16.76, 32 rotatable bonds, 9 hydrogen bond donors, and 45 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-(benzenesulfinyl)-1-methyl-4H-imidazol-1-ium-2-yl]-8-[2-(dimethylamino)ethyl]-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[5-[methylidene-oxo-(1,3-thiazol-5-yl)-λ6-sulfanyl]-1,3-thiazol-2-yl]-2-(4-morpholin-2-ylanilino)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-[4-[methylidene-oxo-(2,2,2-trifluoroethyl)-λ6-sulfanyl]thiophen-2-yl]-2-(4-pyrrolidin-3-yloxyanilino)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-(5-methyl-1-pyridin-4-ylsulfonylimidazol-4-yl)-8-phenyl-2-[4-(pyrrolidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen is sourced from PubChem (CID 160581626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).