6-[2-(benzenesulfonyl)-4-methylphenyl]-8-cyclopentyl-2-[4-(1-methylpiperidin-4-yl)anilino]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-[3-chloro-5-[methylidene-oxo-(2,2,2-trifluoroethyl)-λ6-sulfanyl]-2-pyridinyl]-8-[2-(dimethylamino)ethyl]-2-(3-methyl-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-(cyclopropylmethyl)-6-[1-[2-(dimethylamino)ethylsulfonyl]-3,5-dimethylpyrazol-4-yl]-2-[4-(1-methylpiperidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one

C133H149Cl2F3N28O11S4 — CID 158249802

About 6-[2-(benzenesulfonyl)-4-methylphenyl]-8-cyclopentyl-2-[4-(1-methylpiperidin-4-yl)anilino]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-[3-chloro-5-[methylidene-oxo-(2,2,2-trifluoroethyl)-λ6-sulfanyl]-2-pyridinyl]-8-[2-(dimethylamino)ethyl]-2-(3-methyl-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-(cyclopropylmethyl)-6-[1-[2-(dimethylamino)ethylsulfonyl]-3,5-dimethylpyrazol-4-yl]-2-[4-(1-methylpiperidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one

6-[2-(benzenesulfonyl)-4-methylphenyl]-8-cyclopentyl-2-[4-(1-methylpiperidin-4-yl)anilino]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-[3-chloro-5-[methylidene-oxo-(2,2,2-trifluoroethyl)-λ6-sulfanyl]-2-pyridinyl]-8-[2-(dimethylamino)ethyl]-2-(3-methyl-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-(cyclopropylmethyl)-6-[1-[2-(dimethylamino)ethylsulfonyl]-3,5-dimethylpyrazol-4-yl]-2-[4-(1-methylpiperidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 158249802) has the molecular formula C133H149Cl2F3N28O11S4 and a molecular weight of 2572.01 g/mol. Its IUPAC name is 6-[2-(benzenesulfonyl)-4-methylphenyl]-8-cyclopentyl-2-[4-(1-methylpiperidin-4-yl)anilino]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-[3-chloro-5-[methylidene-oxo-(2,2,2-trifluoroethyl)-λ6-sulfanyl]-2-pyridinyl]-8-[2-(dimethylamino)ethyl]-2-(3-methyl-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-(cyclopropylmethyl)-6-[1-[2-(dimethylamino)ethylsulfonyl]-3,5-dimethylpyrazol-4-yl]-2-[4-(1-methylpiperidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-[2-(benzenesulfonyl)-4-methylphenyl]-8-cyclopentyl-2-[4-(1-methylpiperidin-4-yl)anilino]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-[3-chloro-5-[methylidene-oxo-(2,2,2-trifluoroethyl)-λ6-sulfanyl]-2-pyridinyl]-8-[2-(dimethylamino)ethyl]-2-(3-methyl-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-(cyclopropylmethyl)-6-[1-[2-(dimethylamino)ethylsulfonyl]-3,5-dimethylpyrazol-4-yl]-2-[4-(1-methylpiperidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 158249802
• Molecular Formula: C133H149Cl2F3N28O11S4
• Molecular Weight: 2572.01 g/mol
• Exact Mass: 2569.02
• IUPAC Name: 6-[2-(benzenesulfonyl)-4-methylphenyl]-8-cyclopentyl-2-[4-(1-methylpiperidin-4-yl)anilino]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-[3-chloro-5-[methylidene-oxo-(2,2,2-trifluoroethyl)-λ6-sulfanyl]-2-pyridinyl]-8-[2-(dimethylamino)ethyl]-2-(3-methyl-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-(cyclopropylmethyl)-6-[1-[2-(dimethylamino)ethylsulfonyl]-3,5-dimethylpyrazol-4-yl]-2-[4-(1-methylpiperidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
• SMILES: C=S(=O)(CC(F)(F)F)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.Cc1ccc(-c2cc3cnc(Nc4ccc(C5CCN(C)CC5)cc4)nc3n(C3CCCC3)c2=O)c(S(=O)(=O)c2ccccc2)c1.Cc1nn(S(=O)(=O)CCN(C)C)c(C)c1-c1cc2cnc(Nc3ccc(C4CCCN(C)C4)cc3)nc2n(CC2CC2)c1=O
• InChI: InChI=1S/C37H39N5O3S.C34H34ClN7O3S.C32H42N8O3S.C30H34ClF3N8O2S/c1-25-12-17-32(34(22-25)46(44,45)31-10-4-3-5-11-31)33-23-28-24-38-37(40-35(28)42(36(33)43)30-8-6-7-9-30)39-29-15-13-26(14-16-29)27-18-20-41(2)21-19-27;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;1-21-29(22(2)40(36-21)44(42,43)16-15-37(3)4)28-17-26-18-33-32(35-30(26)39(31(28)41)19-23-8-9-23)34-27-12-10-24(11-13-27)25-7-6-14-38(5)20-25;1-19-13-21(5-6-25(19)41-9-7-35-8-10-41)38-29-37-16-20-14-23(28(43)42(27(20)39-29)12-11-40(2)3)26-24(31)15-22(17-36-26)45(4,44)18-30(32,33)34/h3-5,10-17,22-24,27,30H,6-9,18-21H2,1-2H3,(H,38,39,40);3-10,12-13,19-21,26H,2,11,14-18,22H2,1H3,(H,37,38,39);10-13,17-18,23,25H,6-9,14-16,19-20H2,1-5H3,(H,33,34,35);5-6,13-17,35H,4,7-12,18H2,1-3H3,(H,37,38,39)
• InChIKey: GGONRANKOYKLMM-UHFFFAOYSA-N
• XLogP: 20.51
• TPSA: 429.20 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 39
• Rotatable Bonds: 33
• Heavy Atoms: 181
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2572.01
LogP ≤ 5	20.51
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	39

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-[2-(benzenesulfonyl)-4-methylphenyl]-8-cyclopentyl-2-[4-(1-methylpiperidin-4-yl)anilino]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-[3-chloro-5-[methylidene-oxo-(2,2,2-trifluoroethyl)-λ6-sulfanyl]-2-pyridinyl]-8-[2-(dimethylamino)ethyl]-2-(3-methyl-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-(cyclopropylmethyl)-6-[1-[2-(dimethylamino)ethylsulfonyl]-3,5-dimethylpyrazol-4-yl]-2-[4-(1-methylpiperidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 6-[2-(benzenesulfonyl)-4-methylphenyl]-8-cyclopentyl-2-[4-(1-methylpiperidin-4-yl)anilino]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-[3-chloro-5-[methylidene-oxo-(2,2,2-trifluoroethyl)-λ6-sulfanyl]-2-pyridinyl]-8-[2-(dimethylamino)ethyl]-2-(3-methyl-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-(cyclopropylmethyl)-6-[1-[2-(dimethylamino)ethylsulfonyl]-3,5-dimethylpyrazol-4-yl]-2-[4-(1-methylpiperidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one (CID 158249802) is 6-[2-(benzenesulfonyl)-4-methylphenyl]-8-cyclopentyl-2-[4-(1-methylpiperidin-4-yl)anilino]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-[3-chloro-5-[methylidene-oxo-(2,2,2-trifluoroethyl)-λ6-sulfanyl]-2-pyridinyl]-8-[2-(dimethylamino)ethyl]-2-(3-methyl-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-(cyclopropylmethyl)-6-[1-[2-(dimethylamino)ethylsulfonyl]-3,5-dimethylpyrazol-4-yl]-2-[4-(1-methylpiperidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 6-[2-(benzenesulfonyl)-4-methylphenyl]-8-cyclopentyl-2-[4-(1-methylpiperidin-4-yl)anilino]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-[3-chloro-5-[methylidene-oxo-(2,2,2-trifluoroethyl)-λ6-sulfanyl]-2-pyridinyl]-8-[2-(dimethylamino)ethyl]-2-(3-methyl-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-(cyclopropylmethyl)-6-[1-[2-(dimethylamino)ethylsulfonyl]-3,5-dimethylpyrazol-4-yl]-2-[4-(1-methylpiperidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 6-[2-(benzenesulfonyl)-4-methylphenyl]-8-cyclopentyl-2-[4-(1-methylpiperidin-4-yl)anilino]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-[3-chloro-5-[methylidene-oxo-(2,2,2-trifluoroethyl)-λ6-sulfanyl]-2-pyridinyl]-8-[2-(dimethylamino)ethyl]-2-(3-methyl-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-(cyclopropylmethyl)-6-[1-[2-(dimethylamino)ethylsulfonyl]-3,5-dimethylpyrazol-4-yl]-2-[4-(1-methylpiperidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one is C=S(=O)(CC(F)(F)F)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.Cc1ccc(-c2cc3cnc(Nc4ccc(C5CCN(C)CC5)cc4)nc3n(C3CCCC3)c2=O)c(S(=O)(=O)c2ccccc2)c1.Cc1nn(S(=O)(=O)CCN(C)C)c(C)c1-c1cc2cnc(Nc3ccc(C4CCCN(C)C4)cc3)nc2n(CC2CC2)c1=O.

What is the InChIKey of 6-[2-(benzenesulfonyl)-4-methylphenyl]-8-cyclopentyl-2-[4-(1-methylpiperidin-4-yl)anilino]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-[3-chloro-5-[methylidene-oxo-(2,2,2-trifluoroethyl)-λ6-sulfanyl]-2-pyridinyl]-8-[2-(dimethylamino)ethyl]-2-(3-methyl-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-(cyclopropylmethyl)-6-[1-[2-(dimethylamino)ethylsulfonyl]-3,5-dimethylpyrazol-4-yl]-2-[4-(1-methylpiperidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is GGONRANKOYKLMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39N5O3S.C34H34ClN7O3S.C32H42N8O3S.C30H34ClF3N8O2S/c1-25-12-17-32(34(22-25)46(44,45)31-10-4-3-5-11-31)33-23-28-24-38-37(40-35(28)42(36(33)43)30-8-6-7-9-30)39-29-15-13-26(14-16-29)27-18-20-41(2)21-19-27;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;1-21-29(22(2)40(36-21)44(42,43)16-15-37(3)4)28-17-26-18-33-32(35-30(26)39(31(28)41)19-23-8-9-23)34-27-12-10-24(11-13-27)25-7-6-14-38(5)20-25;1-19-13-21(5-6-25(19)41-9-7-35-8-10-41)38-29-37-16-20-14-23(28(43)42(27(20)39-29)12-11-40(2)3)26-24(31)15-22(17-36-26)45(4,44)18-30(32,33)34/h3-5,10-17,22-24,27,30H,6-9,18-21H2,1-2H3,(H,38,39,40);3-10,12-13,19-21,26H,2,11,14-18,22H2,1H3,(H,37,38,39);10-13,17-18,23,25H,6-9,14-16,19-20H2,1-5H3,(H,33,34,35);5-6,13-17,35H,4,7-12,18H2,1-3H3,(H,37,38,39).

What are the key properties of 6-[2-(benzenesulfonyl)-4-methylphenyl]-8-cyclopentyl-2-[4-(1-methylpiperidin-4-yl)anilino]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-[3-chloro-5-[methylidene-oxo-(2,2,2-trifluoroethyl)-λ6-sulfanyl]-2-pyridinyl]-8-[2-(dimethylamino)ethyl]-2-(3-methyl-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-(cyclopropylmethyl)-6-[1-[2-(dimethylamino)ethylsulfonyl]-3,5-dimethylpyrazol-4-yl]-2-[4-(1-methylpiperidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?

6-[2-(benzenesulfonyl)-4-methylphenyl]-8-cyclopentyl-2-[4-(1-methylpiperidin-4-yl)anilino]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-[3-chloro-5-[methylidene-oxo-(2,2,2-trifluoroethyl)-λ6-sulfanyl]-2-pyridinyl]-8-[2-(dimethylamino)ethyl]-2-(3-methyl-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-(cyclopropylmethyl)-6-[1-[2-(dimethylamino)ethylsulfonyl]-3,5-dimethylpyrazol-4-yl]-2-[4-(1-methylpiperidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 2572.01 g/mol, XLogP of 20.51, 33 rotatable bonds, 5 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-(benzenesulfonyl)-4-methylphenyl]-8-cyclopentyl-2-[4-(1-methylpiperidin-4-yl)anilino]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-[3-chloro-5-[methylidene-oxo-(2,2,2-trifluoroethyl)-λ6-sulfanyl]-2-pyridinyl]-8-[2-(dimethylamino)ethyl]-2-(3-methyl-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-(cyclopropylmethyl)-6-[1-[2-(dimethylamino)ethylsulfonyl]-3,5-dimethylpyrazol-4-yl]-2-[4-(1-methylpiperidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 158249802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).