6-[3-(benzenesulfonyl)phenyl]-8-[2-(dimethylamino)ethyl]-2-[4-(pyrrolidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[5-[methylidene-oxo-(1,3-thiazol-5-yl)-λ6-sulfanyl]-2-pyridinyl]-2-[4-(1-methylpiperidin-3-yl)anilino]-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-[4-[methylidene-oxo-(2,2,2-trifluoroethyl)-λ6-sulfanyl]phenyl]-2-(4-morpholin-2-ylanilino)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;8-phenyl-6-(2-pyridin-4-ylsulfonylphenyl)-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one

C126H116F6N26O12S6 — CID 162265606

About 6-[3-(benzenesulfonyl)phenyl]-8-[2-(dimethylamino)ethyl]-2-[4-(pyrrolidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[5-[methylidene-oxo-(1,3-thiazol-5-yl)-λ6-sulfanyl]-2-pyridinyl]-2-[4-(1-methylpiperidin-3-yl)anilino]-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-[4-[methylidene-oxo-(2,2,2-trifluoroethyl)-λ6-sulfanyl]phenyl]-2-(4-morpholin-2-ylanilino)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;8-phenyl-6-(2-pyridin-4-ylsulfonylphenyl)-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one

6-[3-(benzenesulfonyl)phenyl]-8-[2-(dimethylamino)ethyl]-2-[4-(pyrrolidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[5-[methylidene-oxo-(1,3-thiazol-5-yl)-λ6-sulfanyl]-2-pyridinyl]-2-[4-(1-methylpiperidin-3-yl)anilino]-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-[4-[methylidene-oxo-(2,2,2-trifluoroethyl)-λ6-sulfanyl]phenyl]-2-(4-morpholin-2-ylanilino)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;8-phenyl-6-(2-pyridin-4-ylsulfonylphenyl)-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 162265606) has the molecular formula C126H116F6N26O12S6 and a molecular weight of 2492.87 g/mol. Its IUPAC name is 6-[3-(benzenesulfonyl)phenyl]-8-[2-(dimethylamino)ethyl]-2-[4-(pyrrolidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[5-[methylidene-oxo-(1,3-thiazol-5-yl)-λ6-sulfanyl]-2-pyridinyl]-2-[4-(1-methylpiperidin-3-yl)anilino]-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-[4-[methylidene-oxo-(2,2,2-trifluoroethyl)-λ6-sulfanyl]phenyl]-2-(4-morpholin-2-ylanilino)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;8-phenyl-6-(2-pyridin-4-ylsulfonylphenyl)-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-[3-(benzenesulfonyl)phenyl]-8-[2-(dimethylamino)ethyl]-2-[4-(pyrrolidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[5-[methylidene-oxo-(1,3-thiazol-5-yl)-λ6-sulfanyl]-2-pyridinyl]-2-[4-(1-methylpiperidin-3-yl)anilino]-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-[4-[methylidene-oxo-(2,2,2-trifluoroethyl)-λ6-sulfanyl]phenyl]-2-(4-morpholin-2-ylanilino)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;8-phenyl-6-(2-pyridin-4-ylsulfonylphenyl)-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 162265606
• Molecular Formula: C126H116F6N26O12S6
• Molecular Weight: 2492.87 g/mol
• Exact Mass: 2490.75
• IUPAC Name: 6-[3-(benzenesulfonyl)phenyl]-8-[2-(dimethylamino)ethyl]-2-[4-(pyrrolidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[5-[methylidene-oxo-(1,3-thiazol-5-yl)-λ6-sulfanyl]-2-pyridinyl]-2-[4-(1-methylpiperidin-3-yl)anilino]-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-[4-[methylidene-oxo-(2,2,2-trifluoroethyl)-λ6-sulfanyl]phenyl]-2-(4-morpholin-2-ylanilino)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;8-phenyl-6-(2-pyridin-4-ylsulfonylphenyl)-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one
• SMILES: C=S(=O)(CC(F)(F)F)c1ccc(-c2cc3cnc(Nc4ccc(C5CNCCO5)cc4)nc3n(CC(F)(F)F)c2=O)cc1.C=S(=O)(c1ccc(-c2cc3cnc(Nc4ccc(C5CCCN(C)C5)cc4)nc3n(-c3nccs3)c2=O)nc1)c1cncs1.CN(C)CCn1c(=O)c(-c2cccc(S(=O)(=O)c3ccccc3)c2)cc2cnc(Nc3ccc(NC4CCNC4)cc3)nc21.O=c1c(-c2ccccc2S(=O)(=O)c2ccncc2)cc2cnc(Nc3ccc(OC4CCNC4)cc3)nc2n1-c1ccccc1
• InChI: InChI=1S/C34H28N6O4S.C33H35N7O3S.C31H28N8O2S3.C28H25F6N5O3S/c41-33-30(29-8-4-5-9-31(29)45(42,43)28-15-18-35-19-16-28)20-23-21-37-34(39-32(23)40(33)25-6-2-1-3-7-25)38-24-10-12-26(13-11-24)44-27-14-17-36-22-27;1-39(2)17-18-40-31-24(21-35-33(38-31)37-26-13-11-25(12-14-26)36-27-15-16-34-22-27)20-30(32(40)41)23-7-6-10-29(19-23)44(42,43)28-8-4-3-5-9-28;1-38-12-3-4-21(18-38)20-5-7-23(8-6-20)36-30-35-15-22-14-25(29(40)39(28(22)37-30)31-33-11-13-42-31)26-10-9-24(16-34-26)44(2,41)27-17-32-19-43-27;1-43(41,16-28(32,33)34)21-8-4-17(5-9-21)22-12-19-13-36-26(38-24(19)39(25(22)40)15-27(29,30)31)37-20-6-2-18(3-7-20)23-14-35-10-11-42-23/h1-13,15-16,18-21,27,36H,14,17,22H2,(H,37,38,39);3-14,19-21,27,34,36H,15-18,22H2,1-2H3,(H,35,37,38);5-11,13-17,19,21H,2-4,12,18H2,1H3,(H,35,36,37);2-9,12-13,23,35H,1,10-11,14-16H2,(H,36,37,38)
• InChIKey: ZZWBNLOIAWUURA-UHFFFAOYSA-N
• XLogP: 20.04
• TPSA: 466.28 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 40
• Rotatable Bonds: 32
• Heavy Atoms: 176
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2492.87
LogP ≤ 5	20.04
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[3-(benzenesulfonyl)phenyl]-8-[2-(dimethylamino)ethyl]-2-[4-(pyrrolidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[5-[methylidene-oxo-(1,3-thiazol-5-yl)-λ6-sulfanyl]-2-pyridinyl]-2-[4-(1-methylpiperidin-3-yl)anilino]-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-[4-[methylidene-oxo-(2,2,2-trifluoroethyl)-λ6-sulfanyl]phenyl]-2-(4-morpholin-2-ylanilino)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;8-phenyl-6-(2-pyridin-4-ylsulfonylphenyl)-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 6-[3-(benzenesulfonyl)phenyl]-8-[2-(dimethylamino)ethyl]-2-[4-(pyrrolidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[5-[methylidene-oxo-(1,3-thiazol-5-yl)-λ6-sulfanyl]-2-pyridinyl]-2-[4-(1-methylpiperidin-3-yl)anilino]-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-[4-[methylidene-oxo-(2,2,2-trifluoroethyl)-λ6-sulfanyl]phenyl]-2-(4-morpholin-2-ylanilino)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;8-phenyl-6-(2-pyridin-4-ylsulfonylphenyl)-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one (CID 162265606) is 6-[3-(benzenesulfonyl)phenyl]-8-[2-(dimethylamino)ethyl]-2-[4-(pyrrolidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[5-[methylidene-oxo-(1,3-thiazol-5-yl)-λ6-sulfanyl]-2-pyridinyl]-2-[4-(1-methylpiperidin-3-yl)anilino]-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-[4-[methylidene-oxo-(2,2,2-trifluoroethyl)-λ6-sulfanyl]phenyl]-2-(4-morpholin-2-ylanilino)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;8-phenyl-6-(2-pyridin-4-ylsulfonylphenyl)-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 6-[3-(benzenesulfonyl)phenyl]-8-[2-(dimethylamino)ethyl]-2-[4-(pyrrolidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[5-[methylidene-oxo-(1,3-thiazol-5-yl)-λ6-sulfanyl]-2-pyridinyl]-2-[4-(1-methylpiperidin-3-yl)anilino]-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-[4-[methylidene-oxo-(2,2,2-trifluoroethyl)-λ6-sulfanyl]phenyl]-2-(4-morpholin-2-ylanilino)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;8-phenyl-6-(2-pyridin-4-ylsulfonylphenyl)-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 6-[3-(benzenesulfonyl)phenyl]-8-[2-(dimethylamino)ethyl]-2-[4-(pyrrolidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[5-[methylidene-oxo-(1,3-thiazol-5-yl)-λ6-sulfanyl]-2-pyridinyl]-2-[4-(1-methylpiperidin-3-yl)anilino]-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-[4-[methylidene-oxo-(2,2,2-trifluoroethyl)-λ6-sulfanyl]phenyl]-2-(4-morpholin-2-ylanilino)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;8-phenyl-6-(2-pyridin-4-ylsulfonylphenyl)-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one is C=S(=O)(CC(F)(F)F)c1ccc(-c2cc3cnc(Nc4ccc(C5CNCCO5)cc4)nc3n(CC(F)(F)F)c2=O)cc1.C=S(=O)(c1ccc(-c2cc3cnc(Nc4ccc(C5CCCN(C)C5)cc4)nc3n(-c3nccs3)c2=O)nc1)c1cncs1.CN(C)CCn1c(=O)c(-c2cccc(S(=O)(=O)c3ccccc3)c2)cc2cnc(Nc3ccc(NC4CCNC4)cc3)nc21.O=c1c(-c2ccccc2S(=O)(=O)c2ccncc2)cc2cnc(Nc3ccc(OC4CCNC4)cc3)nc2n1-c1ccccc1.

What is the InChIKey of 6-[3-(benzenesulfonyl)phenyl]-8-[2-(dimethylamino)ethyl]-2-[4-(pyrrolidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[5-[methylidene-oxo-(1,3-thiazol-5-yl)-λ6-sulfanyl]-2-pyridinyl]-2-[4-(1-methylpiperidin-3-yl)anilino]-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-[4-[methylidene-oxo-(2,2,2-trifluoroethyl)-λ6-sulfanyl]phenyl]-2-(4-morpholin-2-ylanilino)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;8-phenyl-6-(2-pyridin-4-ylsulfonylphenyl)-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is ZZWBNLOIAWUURA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28N6O4S.C33H35N7O3S.C31H28N8O2S3.C28H25F6N5O3S/c41-33-30(29-8-4-5-9-31(29)45(42,43)28-15-18-35-19-16-28)20-23-21-37-34(39-32(23)40(33)25-6-2-1-3-7-25)38-24-10-12-26(13-11-24)44-27-14-17-36-22-27;1-39(2)17-18-40-31-24(21-35-33(38-31)37-26-13-11-25(12-14-26)36-27-15-16-34-22-27)20-30(32(40)41)23-7-6-10-29(19-23)44(42,43)28-8-4-3-5-9-28;1-38-12-3-4-21(18-38)20-5-7-23(8-6-20)36-30-35-15-22-14-25(29(40)39(28(22)37-30)31-33-11-13-42-31)26-10-9-24(16-34-26)44(2,41)27-17-32-19-43-27;1-43(41,16-28(32,33)34)21-8-4-17(5-9-21)22-12-19-13-36-26(38-24(19)39(25(22)40)15-27(29,30)31)37-20-6-2-18(3-7-20)23-14-35-10-11-42-23/h1-13,15-16,18-21,27,36H,14,17,22H2,(H,37,38,39);3-14,19-21,27,34,36H,15-18,22H2,1-2H3,(H,35,37,38);5-11,13-17,19,21H,2-4,12,18H2,1H3,(H,35,36,37);2-9,12-13,23,35H,1,10-11,14-16H2,(H,36,37,38).

What are the key properties of 6-[3-(benzenesulfonyl)phenyl]-8-[2-(dimethylamino)ethyl]-2-[4-(pyrrolidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[5-[methylidene-oxo-(1,3-thiazol-5-yl)-λ6-sulfanyl]-2-pyridinyl]-2-[4-(1-methylpiperidin-3-yl)anilino]-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-[4-[methylidene-oxo-(2,2,2-trifluoroethyl)-λ6-sulfanyl]phenyl]-2-(4-morpholin-2-ylanilino)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;8-phenyl-6-(2-pyridin-4-ylsulfonylphenyl)-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one?

6-[3-(benzenesulfonyl)phenyl]-8-[2-(dimethylamino)ethyl]-2-[4-(pyrrolidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[5-[methylidene-oxo-(1,3-thiazol-5-yl)-λ6-sulfanyl]-2-pyridinyl]-2-[4-(1-methylpiperidin-3-yl)anilino]-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-[4-[methylidene-oxo-(2,2,2-trifluoroethyl)-λ6-sulfanyl]phenyl]-2-(4-morpholin-2-ylanilino)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;8-phenyl-6-(2-pyridin-4-ylsulfonylphenyl)-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 2492.87 g/mol, XLogP of 20.04, 32 rotatable bonds, 8 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-(benzenesulfonyl)phenyl]-8-[2-(dimethylamino)ethyl]-2-[4-(pyrrolidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[5-[methylidene-oxo-(1,3-thiazol-5-yl)-λ6-sulfanyl]-2-pyridinyl]-2-[4-(1-methylpiperidin-3-yl)anilino]-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-[4-[methylidene-oxo-(2,2,2-trifluoroethyl)-λ6-sulfanyl]phenyl]-2-(4-morpholin-2-ylanilino)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;8-phenyl-6-(2-pyridin-4-ylsulfonylphenyl)-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 162265606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).