6-cyclopropyl-8-(2,2-dimethyl-1,1-dioxo-3,4-dihydrothiochromen-3-yl)-2-[4-(4-methylmorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-8-(1-methyl-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazin-3-yl)-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;4-N-[8-(2-methyl-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-3-yl)-7-methylidenepyrido[2,3-d]pyrimidin-2-yl]-1-N-piperidin-4-ylbenzene-1,4-diamine;2-(3-methyl-4-piperazin-1-ylanilino)-6-[1-(oxan-4-yl)ethenyl]-8-(1,2,2-trimethyl-4-oxo-3H-quinolin-3-yl)pyrido[2,3-d]pyrimidin-7-one

C126H138N26O12S3 — CID 159831968

About 6-cyclopropyl-8-(2,2-dimethyl-1,1-dioxo-3,4-dihydrothiochromen-3-yl)-2-[4-(4-methylmorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-8-(1-methyl-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazin-3-yl)-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;4-N-[8-(2-methyl-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-3-yl)-7-methylidenepyrido[2,3-d]pyrimidin-2-yl]-1-N-piperidin-4-ylbenzene-1,4-diamine;2-(3-methyl-4-piperazin-1-ylanilino)-6-[1-(oxan-4-yl)ethenyl]-8-(1,2,2-trimethyl-4-oxo-3H-quinolin-3-yl)pyrido[2,3-d]pyrimidin-7-one

6-cyclopropyl-8-(2,2-dimethyl-1,1-dioxo-3,4-dihydrothiochromen-3-yl)-2-[4-(4-methylmorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-8-(1-methyl-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazin-3-yl)-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;4-N-[8-(2-methyl-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-3-yl)-7-methylidenepyrido[2,3-d]pyrimidin-2-yl]-1-N-piperidin-4-ylbenzene-1,4-diamine;2-(3-methyl-4-piperazin-1-ylanilino)-6-[1-(oxan-4-yl)ethenyl]-8-(1,2,2-trimethyl-4-oxo-3H-quinolin-3-yl)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 159831968) has the molecular formula C126H138N26O12S3 and a molecular weight of 2304.86 g/mol. Its IUPAC name is 6-cyclopropyl-8-(2,2-dimethyl-1,1-dioxo-3,4-dihydrothiochromen-3-yl)-2-[4-(4-methylmorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-8-(1-methyl-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazin-3-yl)-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;4-N-[8-(2-methyl-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-3-yl)-7-methylidenepyrido[2,3-d]pyrimidin-2-yl]-1-N-piperidin-4-ylbenzene-1,4-diamine;2-(3-methyl-4-piperazin-1-ylanilino)-6-[1-(oxan-4-yl)ethenyl]-8-(1,2,2-trimethyl-4-oxo-3H-quinolin-3-yl)pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-cyclopropyl-8-(2,2-dimethyl-1,1-dioxo-3,4-dihydrothiochromen-3-yl)-2-[4-(4-methylmorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-8-(1-methyl-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazin-3-yl)-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;4-N-[8-(2-methyl-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-3-yl)-7-methylidenepyrido[2,3-d]pyrimidin-2-yl]-1-N-piperidin-4-ylbenzene-1,4-diamine;2-(3-methyl-4-piperazin-1-ylanilino)-6-[1-(oxan-4-yl)ethenyl]-8-(1,2,2-trimethyl-4-oxo-3H-quinolin-3-yl)pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 159831968
• Molecular Formula: C126H138N26O12S3
• Molecular Weight: 2304.86 g/mol
• Exact Mass: 2303.01
• IUPAC Name: 6-cyclopropyl-8-(2,2-dimethyl-1,1-dioxo-3,4-dihydrothiochromen-3-yl)-2-[4-(4-methylmorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-8-(1-methyl-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazin-3-yl)-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;4-N-[8-(2-methyl-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-3-yl)-7-methylidenepyrido[2,3-d]pyrimidin-2-yl]-1-N-piperidin-4-ylbenzene-1,4-diamine;2-(3-methyl-4-piperazin-1-ylanilino)-6-[1-(oxan-4-yl)ethenyl]-8-(1,2,2-trimethyl-4-oxo-3H-quinolin-3-yl)pyrido[2,3-d]pyrimidin-7-one
• SMILES: C#Cc1cc2cnc(Nc3ccc(NC4CCN(C)C4)cc3)nc2n(C2Cc3ccccc3N(C)S2(=O)=O)c1=O.C=C(c1cc2cnc(Nc3ccc(N4CCNCC4)c(C)c3)nc2n(C2C(=O)c3ccccc3N(C)C2(C)C)c1=O)C1CCOCC1.C=C1C=Cc2cnc(Nc3ccc(NC4CCNCC4)cc3)nc2N1C1Cc2ccccc2S(=O)(=O)N1C.CN1CCOC(c2ccc(Nc3ncc4cc(C5CC5)c(=O)n(C5Cc6ccccc6S(=O)(=O)C5(C)C)c4n3)cc2)C1
• InChI: InChI=1S/C37H43N7O3.C32H35N5O4S.C29H29N7O3S.C28H31N7O2S/c1-23-20-27(10-11-30(23)43-16-14-38-15-17-43)40-36-39-22-26-21-29(24(2)25-12-18-47-19-13-25)35(46)44(34(26)41-36)33-32(45)28-8-6-7-9-31(28)42(5)37(33,3)4;1-32(2)28(17-22-6-4-5-7-27(22)42(32,39)40)37-29-23(16-25(30(37)38)20-8-9-20)18-33-31(35-29)34-24-12-10-21(11-13-24)26-19-36(3)14-15-41-26;1-4-19-15-21-17-30-29(32-23-11-9-22(10-12-23)31-24-13-14-34(2)18-24)33-27(21)36(28(19)37)26-16-20-7-5-6-8-25(20)35(3)40(26,38)39;1-19-7-8-21-18-30-28(32-23-11-9-22(10-12-23)31-24-13-15-29-16-14-24)33-27(21)35(19)26-17-20-5-3-4-6-25(20)38(36,37)34(26)2/h6-11,20-22,25,33,38H,2,12-19H2,1,3-5H3,(H,39,40,41);4-7,10-13,16,18,20,26,28H,8-9,14-15,17,19H2,1-3H3,(H,33,34,35);1,5-12,15,17,24,26,31H,13-14,16,18H2,2-3H3,(H,30,32,33);3-12,18,24,26,29,31H,1,13-17H2,2H3,(H,30,32,33)
• InChIKey: NNONDQTVMDAEPM-UHFFFAOYSA-N
• XLogP: 17.20
• TPSA: 425.99 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 36
• Rotatable Bonds: 21
• Heavy Atoms: 167
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2304.86
LogP ≤ 5	17.20
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-8-(2,2-dimethyl-1,1-dioxo-3,4-dihydrothiochromen-3-yl)-2-[4-(4-methylmorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-8-(1-methyl-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazin-3-yl)-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;4-N-[8-(2-methyl-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-3-yl)-7-methylidenepyrido[2,3-d]pyrimidin-2-yl]-1-N-piperidin-4-ylbenzene-1,4-diamine;2-(3-methyl-4-piperazin-1-ylanilino)-6-[1-(oxan-4-yl)ethenyl]-8-(1,2,2-trimethyl-4-oxo-3H-quinolin-3-yl)pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 6-cyclopropyl-8-(2,2-dimethyl-1,1-dioxo-3,4-dihydrothiochromen-3-yl)-2-[4-(4-methylmorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-8-(1-methyl-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazin-3-yl)-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;4-N-[8-(2-methyl-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-3-yl)-7-methylidenepyrido[2,3-d]pyrimidin-2-yl]-1-N-piperidin-4-ylbenzene-1,4-diamine;2-(3-methyl-4-piperazin-1-ylanilino)-6-[1-(oxan-4-yl)ethenyl]-8-(1,2,2-trimethyl-4-oxo-3H-quinolin-3-yl)pyrido[2,3-d]pyrimidin-7-one (CID 159831968) is 6-cyclopropyl-8-(2,2-dimethyl-1,1-dioxo-3,4-dihydrothiochromen-3-yl)-2-[4-(4-methylmorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-8-(1-methyl-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazin-3-yl)-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;4-N-[8-(2-methyl-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-3-yl)-7-methylidenepyrido[2,3-d]pyrimidin-2-yl]-1-N-piperidin-4-ylbenzene-1,4-diamine;2-(3-methyl-4-piperazin-1-ylanilino)-6-[1-(oxan-4-yl)ethenyl]-8-(1,2,2-trimethyl-4-oxo-3H-quinolin-3-yl)pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 6-cyclopropyl-8-(2,2-dimethyl-1,1-dioxo-3,4-dihydrothiochromen-3-yl)-2-[4-(4-methylmorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-8-(1-methyl-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazin-3-yl)-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;4-N-[8-(2-methyl-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-3-yl)-7-methylidenepyrido[2,3-d]pyrimidin-2-yl]-1-N-piperidin-4-ylbenzene-1,4-diamine;2-(3-methyl-4-piperazin-1-ylanilino)-6-[1-(oxan-4-yl)ethenyl]-8-(1,2,2-trimethyl-4-oxo-3H-quinolin-3-yl)pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 6-cyclopropyl-8-(2,2-dimethyl-1,1-dioxo-3,4-dihydrothiochromen-3-yl)-2-[4-(4-methylmorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-8-(1-methyl-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazin-3-yl)-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;4-N-[8-(2-methyl-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-3-yl)-7-methylidenepyrido[2,3-d]pyrimidin-2-yl]-1-N-piperidin-4-ylbenzene-1,4-diamine;2-(3-methyl-4-piperazin-1-ylanilino)-6-[1-(oxan-4-yl)ethenyl]-8-(1,2,2-trimethyl-4-oxo-3H-quinolin-3-yl)pyrido[2,3-d]pyrimidin-7-one is C#Cc1cc2cnc(Nc3ccc(NC4CCN(C)C4)cc3)nc2n(C2Cc3ccccc3N(C)S2(=O)=O)c1=O.C=C(c1cc2cnc(Nc3ccc(N4CCNCC4)c(C)c3)nc2n(C2C(=O)c3ccccc3N(C)C2(C)C)c1=O)C1CCOCC1.C=C1C=Cc2cnc(Nc3ccc(NC4CCNCC4)cc3)nc2N1C1Cc2ccccc2S(=O)(=O)N1C.CN1CCOC(c2ccc(Nc3ncc4cc(C5CC5)c(=O)n(C5Cc6ccccc6S(=O)(=O)C5(C)C)c4n3)cc2)C1.

What is the InChIKey of 6-cyclopropyl-8-(2,2-dimethyl-1,1-dioxo-3,4-dihydrothiochromen-3-yl)-2-[4-(4-methylmorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-8-(1-methyl-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazin-3-yl)-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;4-N-[8-(2-methyl-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-3-yl)-7-methylidenepyrido[2,3-d]pyrimidin-2-yl]-1-N-piperidin-4-ylbenzene-1,4-diamine;2-(3-methyl-4-piperazin-1-ylanilino)-6-[1-(oxan-4-yl)ethenyl]-8-(1,2,2-trimethyl-4-oxo-3H-quinolin-3-yl)pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is NNONDQTVMDAEPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43N7O3.C32H35N5O4S.C29H29N7O3S.C28H31N7O2S/c1-23-20-27(10-11-30(23)43-16-14-38-15-17-43)40-36-39-22-26-21-29(24(2)25-12-18-47-19-13-25)35(46)44(34(26)41-36)33-32(45)28-8-6-7-9-31(28)42(5)37(33,3)4;1-32(2)28(17-22-6-4-5-7-27(22)42(32,39)40)37-29-23(16-25(30(37)38)20-8-9-20)18-33-31(35-29)34-24-12-10-21(11-13-24)26-19-36(3)14-15-41-26;1-4-19-15-21-17-30-29(32-23-11-9-22(10-12-23)31-24-13-14-34(2)18-24)33-27(21)36(28(19)37)26-16-20-7-5-6-8-25(20)35(3)40(26,38)39;1-19-7-8-21-18-30-28(32-23-11-9-22(10-12-23)31-24-13-15-29-16-14-24)33-27(21)35(19)26-17-20-5-3-4-6-25(20)38(36,37)34(26)2/h6-11,20-22,25,33,38H,2,12-19H2,1,3-5H3,(H,39,40,41);4-7,10-13,16,18,20,26,28H,8-9,14-15,17,19H2,1-3H3,(H,33,34,35);1,5-12,15,17,24,26,31H,13-14,16,18H2,2-3H3,(H,30,32,33);3-12,18,24,26,29,31H,1,13-17H2,2H3,(H,30,32,33).

What are the key properties of 6-cyclopropyl-8-(2,2-dimethyl-1,1-dioxo-3,4-dihydrothiochromen-3-yl)-2-[4-(4-methylmorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-8-(1-methyl-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazin-3-yl)-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;4-N-[8-(2-methyl-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-3-yl)-7-methylidenepyrido[2,3-d]pyrimidin-2-yl]-1-N-piperidin-4-ylbenzene-1,4-diamine;2-(3-methyl-4-piperazin-1-ylanilino)-6-[1-(oxan-4-yl)ethenyl]-8-(1,2,2-trimethyl-4-oxo-3H-quinolin-3-yl)pyrido[2,3-d]pyrimidin-7-one?

6-cyclopropyl-8-(2,2-dimethyl-1,1-dioxo-3,4-dihydrothiochromen-3-yl)-2-[4-(4-methylmorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-8-(1-methyl-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazin-3-yl)-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;4-N-[8-(2-methyl-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-3-yl)-7-methylidenepyrido[2,3-d]pyrimidin-2-yl]-1-N-piperidin-4-ylbenzene-1,4-diamine;2-(3-methyl-4-piperazin-1-ylanilino)-6-[1-(oxan-4-yl)ethenyl]-8-(1,2,2-trimethyl-4-oxo-3H-quinolin-3-yl)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 2304.86 g/mol, XLogP of 17.20, 21 rotatable bonds, 8 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 6-cyclopropyl-8-(2,2-dimethyl-1,1-dioxo-3,4-dihydrothiochromen-3-yl)-2-[4-(4-methylmorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-8-(1-methyl-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazin-3-yl)-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;4-N-[8-(2-methyl-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-3-yl)-7-methylidenepyrido[2,3-d]pyrimidin-2-yl]-1-N-piperidin-4-ylbenzene-1,4-diamine;2-(3-methyl-4-piperazin-1-ylanilino)-6-[1-(oxan-4-yl)ethenyl]-8-(1,2,2-trimethyl-4-oxo-3H-quinolin-3-yl)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 159831968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).