8-[[3-[2-(dimethylamino)ethylsulfonyl]imidazol-4-yl]methyl]-6-ethynyl-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(3-methylbut-1-en-2-yl)-2-(4-piperazin-1-ylanilino)-8-[[4-(1,3-thiazol-2-ylsulfinyl)-1,3-oxazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(5-methylsulfonyl-1,3-oxazol-4-yl)methyl]-6-pentan-3-yl-2-[4-(pyrrolidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one

C84H93N23O10S4 — CID 158717179

About 8-[[3-[2-(dimethylamino)ethylsulfonyl]imidazol-4-yl]methyl]-6-ethynyl-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(3-methylbut-1-en-2-yl)-2-(4-piperazin-1-ylanilino)-8-[[4-(1,3-thiazol-2-ylsulfinyl)-1,3-oxazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(5-methylsulfonyl-1,3-oxazol-4-yl)methyl]-6-pentan-3-yl-2-[4-(pyrrolidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one

8-[[3-[2-(dimethylamino)ethylsulfonyl]imidazol-4-yl]methyl]-6-ethynyl-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(3-methylbut-1-en-2-yl)-2-(4-piperazin-1-ylanilino)-8-[[4-(1,3-thiazol-2-ylsulfinyl)-1,3-oxazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(5-methylsulfonyl-1,3-oxazol-4-yl)methyl]-6-pentan-3-yl-2-[4-(pyrrolidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 158717179) has the molecular formula C84H93N23O10S4 and a molecular weight of 1713.09 g/mol. Its IUPAC name is 8-[[3-[2-(dimethylamino)ethylsulfonyl]imidazol-4-yl]methyl]-6-ethynyl-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(3-methylbut-1-en-2-yl)-2-(4-piperazin-1-ylanilino)-8-[[4-(1,3-thiazol-2-ylsulfinyl)-1,3-oxazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(5-methylsulfonyl-1,3-oxazol-4-yl)methyl]-6-pentan-3-yl-2-[4-(pyrrolidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 8-[[3-[2-(dimethylamino)ethylsulfonyl]imidazol-4-yl]methyl]-6-ethynyl-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(3-methylbut-1-en-2-yl)-2-(4-piperazin-1-ylanilino)-8-[[4-(1,3-thiazol-2-ylsulfinyl)-1,3-oxazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(5-methylsulfonyl-1,3-oxazol-4-yl)methyl]-6-pentan-3-yl-2-[4-(pyrrolidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 158717179
• Molecular Formula: C84H93N23O10S4
• Molecular Weight: 1713.09 g/mol
• Exact Mass: 1711.64
• IUPAC Name: 8-[[3-[2-(dimethylamino)ethylsulfonyl]imidazol-4-yl]methyl]-6-ethynyl-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(3-methylbut-1-en-2-yl)-2-(4-piperazin-1-ylanilino)-8-[[4-(1,3-thiazol-2-ylsulfinyl)-1,3-oxazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(5-methylsulfonyl-1,3-oxazol-4-yl)methyl]-6-pentan-3-yl-2-[4-(pyrrolidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one
• SMILES: C#Cc1cc2cnc(Nc3ccc(C4=CCNCC4)cc3)nc2n(Cc2cncn2S(=O)(=O)CCN(C)C)c1=O.C=C(c1cc2cnc(Nc3ccc(N4CCNCC4)cc3)nc2n(Cc2ocnc2S(=O)c2nccs2)c1=O)C(C)C.CCC(CC)c1cc2cnc(Nc3ccc(NC4CCNC4)cc3)nc2n(Cc2ncoc2S(C)(=O)=O)c1=O
• InChI: InChI=1S/C29H30N8O3S2.C28H30N8O3S.C27H33N7O4S/c1-18(2)19(3)23-14-20-15-32-28(34-21-4-6-22(7-5-21)36-11-8-30-9-12-36)35-25(20)37(27(23)38)16-24-26(33-17-40-24)42(39)29-31-10-13-41-29;1-4-20-15-23-16-31-28(32-24-7-5-21(6-8-24)22-9-11-29-12-10-22)33-26(23)35(27(20)37)18-25-17-30-19-36(25)40(38,39)14-13-34(2)3;1-4-17(5-2)22-12-18-13-29-27(32-20-8-6-19(7-9-20)31-21-10-11-28-14-21)33-24(18)34(25(22)35)15-23-26(38-16-30-23)39(3,36)37/h4-7,10,13-15,17-18,30H,3,8-9,11-12,16H2,1-2H3,(H,32,34,35);1,5-9,15-17,19,29H,10-14,18H2,2-3H3,(H,31,32,33);6-9,12-13,16-17,21,28,31H,4-5,10-11,14-15H2,1-3H3,(H,29,32,33)
• InChIKey: IJLLJFDZNQTYNE-UHFFFAOYSA-N
• XLogP: 9.80
• TPSA: 402.15 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 34
• Rotatable Bonds: 28
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1713.09
LogP ≤ 5	9.80
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	34

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 8-[[3-[2-(dimethylamino)ethylsulfonyl]imidazol-4-yl]methyl]-6-ethynyl-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(3-methylbut-1-en-2-yl)-2-(4-piperazin-1-ylanilino)-8-[[4-(1,3-thiazol-2-ylsulfinyl)-1,3-oxazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(5-methylsulfonyl-1,3-oxazol-4-yl)methyl]-6-pentan-3-yl-2-[4-(pyrrolidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 8-[[3-[2-(dimethylamino)ethylsulfonyl]imidazol-4-yl]methyl]-6-ethynyl-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(3-methylbut-1-en-2-yl)-2-(4-piperazin-1-ylanilino)-8-[[4-(1,3-thiazol-2-ylsulfinyl)-1,3-oxazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(5-methylsulfonyl-1,3-oxazol-4-yl)methyl]-6-pentan-3-yl-2-[4-(pyrrolidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one (CID 158717179) is 8-[[3-[2-(dimethylamino)ethylsulfonyl]imidazol-4-yl]methyl]-6-ethynyl-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(3-methylbut-1-en-2-yl)-2-(4-piperazin-1-ylanilino)-8-[[4-(1,3-thiazol-2-ylsulfinyl)-1,3-oxazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(5-methylsulfonyl-1,3-oxazol-4-yl)methyl]-6-pentan-3-yl-2-[4-(pyrrolidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 8-[[3-[2-(dimethylamino)ethylsulfonyl]imidazol-4-yl]methyl]-6-ethynyl-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(3-methylbut-1-en-2-yl)-2-(4-piperazin-1-ylanilino)-8-[[4-(1,3-thiazol-2-ylsulfinyl)-1,3-oxazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(5-methylsulfonyl-1,3-oxazol-4-yl)methyl]-6-pentan-3-yl-2-[4-(pyrrolidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 8-[[3-[2-(dimethylamino)ethylsulfonyl]imidazol-4-yl]methyl]-6-ethynyl-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(3-methylbut-1-en-2-yl)-2-(4-piperazin-1-ylanilino)-8-[[4-(1,3-thiazol-2-ylsulfinyl)-1,3-oxazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(5-methylsulfonyl-1,3-oxazol-4-yl)methyl]-6-pentan-3-yl-2-[4-(pyrrolidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one is C#Cc1cc2cnc(Nc3ccc(C4=CCNCC4)cc3)nc2n(Cc2cncn2S(=O)(=O)CCN(C)C)c1=O.C=C(c1cc2cnc(Nc3ccc(N4CCNCC4)cc3)nc2n(Cc2ocnc2S(=O)c2nccs2)c1=O)C(C)C.CCC(CC)c1cc2cnc(Nc3ccc(NC4CCNC4)cc3)nc2n(Cc2ncoc2S(C)(=O)=O)c1=O.

What is the InChIKey of 8-[[3-[2-(dimethylamino)ethylsulfonyl]imidazol-4-yl]methyl]-6-ethynyl-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(3-methylbut-1-en-2-yl)-2-(4-piperazin-1-ylanilino)-8-[[4-(1,3-thiazol-2-ylsulfinyl)-1,3-oxazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(5-methylsulfonyl-1,3-oxazol-4-yl)methyl]-6-pentan-3-yl-2-[4-(pyrrolidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is IJLLJFDZNQTYNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N8O3S2.C28H30N8O3S.C27H33N7O4S/c1-18(2)19(3)23-14-20-15-32-28(34-21-4-6-22(7-5-21)36-11-8-30-9-12-36)35-25(20)37(27(23)38)16-24-26(33-17-40-24)42(39)29-31-10-13-41-29;1-4-20-15-23-16-31-28(32-24-7-5-21(6-8-24)22-9-11-29-12-10-22)33-26(23)35(27(20)37)18-25-17-30-19-36(25)40(38,39)14-13-34(2)3;1-4-17(5-2)22-12-18-13-29-27(32-20-8-6-19(7-9-20)31-21-10-11-28-14-21)33-24(18)34(25(22)35)15-23-26(38-16-30-23)39(3,36)37/h4-7,10,13-15,17-18,30H,3,8-9,11-12,16H2,1-2H3,(H,32,34,35);1,5-9,15-17,19,29H,10-14,18H2,2-3H3,(H,31,32,33);6-9,12-13,16-17,21,28,31H,4-5,10-11,14-15H2,1-3H3,(H,29,32,33).

What are the key properties of 8-[[3-[2-(dimethylamino)ethylsulfonyl]imidazol-4-yl]methyl]-6-ethynyl-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(3-methylbut-1-en-2-yl)-2-(4-piperazin-1-ylanilino)-8-[[4-(1,3-thiazol-2-ylsulfinyl)-1,3-oxazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(5-methylsulfonyl-1,3-oxazol-4-yl)methyl]-6-pentan-3-yl-2-[4-(pyrrolidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one?

8-[[3-[2-(dimethylamino)ethylsulfonyl]imidazol-4-yl]methyl]-6-ethynyl-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(3-methylbut-1-en-2-yl)-2-(4-piperazin-1-ylanilino)-8-[[4-(1,3-thiazol-2-ylsulfinyl)-1,3-oxazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(5-methylsulfonyl-1,3-oxazol-4-yl)methyl]-6-pentan-3-yl-2-[4-(pyrrolidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 1713.09 g/mol, XLogP of 9.80, 28 rotatable bonds, 7 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[[3-[2-(dimethylamino)ethylsulfonyl]imidazol-4-yl]methyl]-6-ethynyl-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(3-methylbut-1-en-2-yl)-2-(4-piperazin-1-ylanilino)-8-[[4-(1,3-thiazol-2-ylsulfinyl)-1,3-oxazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(5-methylsulfonyl-1,3-oxazol-4-yl)methyl]-6-pentan-3-yl-2-[4-(pyrrolidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 158717179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).