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-[4-(ethyl-methylidene-oxo-λ6-sulfanyl)thiophen-2-yl]-2-(4-pyrrolidin-3-yloxyanilino)-8-(2,2,2-trifluoroethyl)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-(oxan-2-yl)anilino]-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-(5-methyl-1-pyridin-4-ylsulfonylimidazol-4-yl)-8-phenyl-2-[4-(pyrrolidin-3-ylmethyl)anilino]pyrido[2,3-d]pyrimidin-7-one

C118H115F3N29O11S8+ — CID 162125617

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-[4-(ethyl-methylidene-oxo-λ6-sulfanyl)thiophen-2-yl]-2-(4-pyrrolidin-3-yloxyanilino)-8-(2,2,2-trifluoroethyl)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-(oxan-2-yl)anilino]-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-(5-methyl-1-pyridin-4-ylsulfonylimidazol-4-yl)-8-phenyl-2-[4-(pyrrolidin-3-ylmethyl)anilino]pyrido[2,3-d]pyrimidin-7-one

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-[4-(ethyl-methylidene-oxo-λ6-sulfanyl)thiophen-2-yl]-2-(4-pyrrolidin-3-yloxyanilino)-8-(2,2,2-trifluoroethyl)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-(oxan-2-yl)anilino]-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-(5-methyl-1-pyridin-4-ylsulfonylimidazol-4-yl)-8-phenyl-2-[4-(pyrrolidin-3-ylmethyl)anilino]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 162125617) has the molecular formula C118H115F3N29O11S8+ and a molecular weight of 2428.94 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-[4-(ethyl-methylidene-oxo-λ6-sulfanyl)thiophen-2-yl]-2-(4-pyrrolidin-3-yloxyanilino)-8-(2,2,2-trifluoroethyl)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-(oxan-2-yl)anilino]-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-(5-methyl-1-pyridin-4-ylsulfonylimidazol-4-yl)-8-phenyl-2-[4-(pyrrolidin-3-ylmethyl)anilino]pyrido[2,3-d]pyrimidin-7-one.

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-[4-(ethyl-methylidene-oxo-λ6-sulfanyl)thiophen-2-yl]-2-(4-pyrrolidin-3-yloxyanilino)-8-(2,2,2-trifluoroethyl)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-(oxan-2-yl)anilino]-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-(5-methyl-1-pyridin-4-ylsulfonylimidazol-4-yl)-8-phenyl-2-[4-(pyrrolidin-3-ylmethyl)anilino]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 162125617
• Molecular Formula: C118H115F3N29O11S8+
• Molecular Weight: 2428.94 g/mol
• Exact Mass: 2426.70
• 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-[4-(ethyl-methylidene-oxo-λ6-sulfanyl)thiophen-2-yl]-2-(4-pyrrolidin-3-yloxyanilino)-8-(2,2,2-trifluoroethyl)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-(oxan-2-yl)anilino]-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-(5-methyl-1-pyridin-4-ylsulfonylimidazol-4-yl)-8-phenyl-2-[4-(pyrrolidin-3-ylmethyl)anilino]pyrido[2,3-d]pyrimidin-7-one
• SMILES: C=S(=O)(CC)c1csc(-c2cc3cnc(Nc4ccc(OC5CCNC5)cc4)nc3n(CC(F)(F)F)c2=O)c1.C=S(=O)(c1cncs1)c1cnc(-c2cc3cnc(Nc4ccc(C5CCCCO5)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(CC5CCNC5)cc4)nc3n(-c3ccccc3)c2=O)ncn1S(=O)(=O)c1ccncc1
• InChI: InChI=1S/C33H30N8O3S.C31H35N9O2S.C28H23N7O3S4.C26H26F3N5O3S2/c1-22-30(37-21-40(22)45(43,44)28-12-15-34-16-13-28)29-18-25-20-36-33(39-31(25)41(32(29)42)27-5-3-2-4-6-27)38-26-9-7-23(8-10-26)17-24-11-14-35-19-24;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(37,22-14-29-16-40-22)23-15-31-25(41-23)20-12-18-13-32-27(34-24(18)35(26(20)36)28-30-9-11-39-28)33-19-7-5-17(6-8-19)21-4-2-3-10-38-21;1-3-39(2,36)20-11-22(38-14-20)21-10-16-12-31-25(33-23(16)34(24(21)35)15-26(27,28)29)32-17-4-6-18(7-5-17)37-19-8-9-30-13-19/h2-10,12-13,15-16,18,20-21,24,35H,11,14,17,19H2,1H3,(H,36,38,39);4-12,19-21,27,32H,13-18H2,1-3H3;5-9,11-16,21H,1-4,10H2,(H,32,33,34);4-7,10-12,14,19,30H,2-3,8-9,13,15H2,1H3,(H,31,32,33)/p+1
• InChIKey: ZZYDAUNPDCEFQQ-UHFFFAOYSA-O
• XLogP: 17.19
• TPSA: 470.37 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 43
• Rotatable Bonds: 32
• Heavy Atoms: 169
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2428.94
LogP ≤ 5	17.19
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	43

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-[4-(ethyl-methylidene-oxo-λ6-sulfanyl)thiophen-2-yl]-2-(4-pyrrolidin-3-yloxyanilino)-8-(2,2,2-trifluoroethyl)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-(oxan-2-yl)anilino]-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-(5-methyl-1-pyridin-4-ylsulfonylimidazol-4-yl)-8-phenyl-2-[4-(pyrrolidin-3-ylmethyl)anilino]pyrido[2,3-d]pyrimidin-7-one?

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-[4-(ethyl-methylidene-oxo-λ6-sulfanyl)thiophen-2-yl]-2-(4-pyrrolidin-3-yloxyanilino)-8-(2,2,2-trifluoroethyl)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-(oxan-2-yl)anilino]-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-(5-methyl-1-pyridin-4-ylsulfonylimidazol-4-yl)-8-phenyl-2-[4-(pyrrolidin-3-ylmethyl)anilino]pyrido[2,3-d]pyrimidin-7-one (CID 162125617) 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-[4-(ethyl-methylidene-oxo-λ6-sulfanyl)thiophen-2-yl]-2-(4-pyrrolidin-3-yloxyanilino)-8-(2,2,2-trifluoroethyl)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-(oxan-2-yl)anilino]-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-(5-methyl-1-pyridin-4-ylsulfonylimidazol-4-yl)-8-phenyl-2-[4-(pyrrolidin-3-ylmethyl)anilino]pyrido[2,3-d]pyrimidin-7-one.

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-[4-(ethyl-methylidene-oxo-λ6-sulfanyl)thiophen-2-yl]-2-(4-pyrrolidin-3-yloxyanilino)-8-(2,2,2-trifluoroethyl)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-(oxan-2-yl)anilino]-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-(5-methyl-1-pyridin-4-ylsulfonylimidazol-4-yl)-8-phenyl-2-[4-(pyrrolidin-3-ylmethyl)anilino]pyrido[2,3-d]pyrimidin-7-one?

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-[4-(ethyl-methylidene-oxo-λ6-sulfanyl)thiophen-2-yl]-2-(4-pyrrolidin-3-yloxyanilino)-8-(2,2,2-trifluoroethyl)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-(oxan-2-yl)anilino]-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-(5-methyl-1-pyridin-4-ylsulfonylimidazol-4-yl)-8-phenyl-2-[4-(pyrrolidin-3-ylmethyl)anilino]pyrido[2,3-d]pyrimidin-7-one is C=S(=O)(CC)c1csc(-c2cc3cnc(Nc4ccc(OC5CCNC5)cc4)nc3n(CC(F)(F)F)c2=O)c1.C=S(=O)(c1cncs1)c1cnc(-c2cc3cnc(Nc4ccc(C5CCCCO5)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(CC5CCNC5)cc4)nc3n(-c3ccccc3)c2=O)ncn1S(=O)(=O)c1ccncc1.

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-[4-(ethyl-methylidene-oxo-λ6-sulfanyl)thiophen-2-yl]-2-(4-pyrrolidin-3-yloxyanilino)-8-(2,2,2-trifluoroethyl)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-(oxan-2-yl)anilino]-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-(5-methyl-1-pyridin-4-ylsulfonylimidazol-4-yl)-8-phenyl-2-[4-(pyrrolidin-3-ylmethyl)anilino]pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is ZZYDAUNPDCEFQQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H30N8O3S.C31H35N9O2S.C28H23N7O3S4.C26H26F3N5O3S2/c1-22-30(37-21-40(22)45(43,44)28-12-15-34-16-13-28)29-18-25-20-36-33(39-31(25)41(32(29)42)27-5-3-2-4-6-27)38-26-9-7-23(8-10-26)17-24-11-14-35-19-24;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(37,22-14-29-16-40-22)23-15-31-25(41-23)20-12-18-13-32-27(34-24(18)35(26(20)36)28-30-9-11-39-28)33-19-7-5-17(6-8-19)21-4-2-3-10-38-21;1-3-39(2,36)20-11-22(38-14-20)21-10-16-12-31-25(33-23(16)34(24(21)35)15-26(27,28)29)32-17-4-6-18(7-5-17)37-19-8-9-30-13-19/h2-10,12-13,15-16,18,20-21,24,35H,11,14,17,19H2,1H3,(H,36,38,39);4-12,19-21,27,32H,13-18H2,1-3H3;5-9,11-16,21H,1-4,10H2,(H,32,33,34);4-7,10-12,14,19,30H,2-3,8-9,13,15H2,1H3,(H,31,32,33)/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-[4-(ethyl-methylidene-oxo-λ6-sulfanyl)thiophen-2-yl]-2-(4-pyrrolidin-3-yloxyanilino)-8-(2,2,2-trifluoroethyl)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-(oxan-2-yl)anilino]-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-(5-methyl-1-pyridin-4-ylsulfonylimidazol-4-yl)-8-phenyl-2-[4-(pyrrolidin-3-ylmethyl)anilino]pyrido[2,3-d]pyrimidin-7-one?

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-[4-(ethyl-methylidene-oxo-λ6-sulfanyl)thiophen-2-yl]-2-(4-pyrrolidin-3-yloxyanilino)-8-(2,2,2-trifluoroethyl)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-(oxan-2-yl)anilino]-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-(5-methyl-1-pyridin-4-ylsulfonylimidazol-4-yl)-8-phenyl-2-[4-(pyrrolidin-3-ylmethyl)anilino]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 2428.94 g/mol, XLogP of 17.19, 32 rotatable bonds, 7 hydrogen bond donors, and 43 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-[4-(ethyl-methylidene-oxo-λ6-sulfanyl)thiophen-2-yl]-2-(4-pyrrolidin-3-yloxyanilino)-8-(2,2,2-trifluoroethyl)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-(oxan-2-yl)anilino]-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-(5-methyl-1-pyridin-4-ylsulfonylimidazol-4-yl)-8-phenyl-2-[4-(pyrrolidin-3-ylmethyl)anilino]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 162125617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).