6-(2-chloro-4-methylphenyl)-2-[4-(piperidin-3-ylamino)anilino]-8-[[5-(1,3-thiazol-2-ylsulfonyl)-1,2-oxazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-methyl-4-piperazin-1-ylanilino)-6-[1-(oxan-4-yl)ethenyl]-8-[[1-(2,2,2-trifluoroethylsulfonyl)imidazol-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(4-methylsulfinyl-1,3-oxazol-5-yl)methyl]-2-[4-(piperidin-4-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one

C86H89ClF3N23O11S4 — CID 161254745

About 6-(2-chloro-4-methylphenyl)-2-[4-(piperidin-3-ylamino)anilino]-8-[[5-(1,3-thiazol-2-ylsulfonyl)-1,2-oxazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-methyl-4-piperazin-1-ylanilino)-6-[1-(oxan-4-yl)ethenyl]-8-[[1-(2,2,2-trifluoroethylsulfonyl)imidazol-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(4-methylsulfinyl-1,3-oxazol-5-yl)methyl]-2-[4-(piperidin-4-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one

6-(2-chloro-4-methylphenyl)-2-[4-(piperidin-3-ylamino)anilino]-8-[[5-(1,3-thiazol-2-ylsulfonyl)-1,2-oxazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-methyl-4-piperazin-1-ylanilino)-6-[1-(oxan-4-yl)ethenyl]-8-[[1-(2,2,2-trifluoroethylsulfonyl)imidazol-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(4-methylsulfinyl-1,3-oxazol-5-yl)methyl]-2-[4-(piperidin-4-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 161254745) has the molecular formula C86H89ClF3N23O11S4 and a molecular weight of 1841.52 g/mol. Its IUPAC name is 6-(2-chloro-4-methylphenyl)-2-[4-(piperidin-3-ylamino)anilino]-8-[[5-(1,3-thiazol-2-ylsulfonyl)-1,2-oxazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-methyl-4-piperazin-1-ylanilino)-6-[1-(oxan-4-yl)ethenyl]-8-[[1-(2,2,2-trifluoroethylsulfonyl)imidazol-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(4-methylsulfinyl-1,3-oxazol-5-yl)methyl]-2-[4-(piperidin-4-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-(2-chloro-4-methylphenyl)-2-[4-(piperidin-3-ylamino)anilino]-8-[[5-(1,3-thiazol-2-ylsulfonyl)-1,2-oxazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-methyl-4-piperazin-1-ylanilino)-6-[1-(oxan-4-yl)ethenyl]-8-[[1-(2,2,2-trifluoroethylsulfonyl)imidazol-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(4-methylsulfinyl-1,3-oxazol-5-yl)methyl]-2-[4-(piperidin-4-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 161254745
• Molecular Formula: C86H89ClF3N23O11S4
• Molecular Weight: 1841.52 g/mol
• Exact Mass: 1839.56
• IUPAC Name: 6-(2-chloro-4-methylphenyl)-2-[4-(piperidin-3-ylamino)anilino]-8-[[5-(1,3-thiazol-2-ylsulfonyl)-1,2-oxazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-methyl-4-piperazin-1-ylanilino)-6-[1-(oxan-4-yl)ethenyl]-8-[[1-(2,2,2-trifluoroethylsulfonyl)imidazol-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(4-methylsulfinyl-1,3-oxazol-5-yl)methyl]-2-[4-(piperidin-4-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one
• SMILES: C=C(c1cc2cnc(Nc3ccc(N4CCNCC4)c(C)c3)nc2n(Cc2nccn2S(=O)(=O)CC(F)(F)F)c1=O)C1CCOCC1.CS(=O)c1ncoc1Cn1c(=O)ccc2cnc(Nc3ccc(NC4CCNCC4)cc3)nc21.Cc1ccc(-c2cc3cnc(Nc4ccc(NC5CCCNC5)cc4)nc3n(Cc3cnoc3S(=O)(=O)c3nccs3)c2=O)c(Cl)c1
• InChI: InChI=1S/C32H29ClN8O4S2.C31H35F3N8O4S.C23H25N7O3S/c1-19-4-9-25(27(33)13-19)26-14-20-15-36-31(39-23-7-5-22(6-8-23)38-24-3-2-10-34-17-24)40-28(20)41(29(26)42)18-21-16-37-45-30(21)47(43,44)32-35-11-12-46-32;1-20-15-24(3-4-26(20)40-10-7-35-8-11-40)38-30-37-17-23-16-25(21(2)22-5-13-46-14-6-22)29(43)41(28(23)39-30)18-27-36-9-12-42(27)47(44,45)19-31(32,33)34;1-34(32)22-19(33-14-26-22)13-30-20(31)7-2-15-12-25-23(29-21(15)30)28-17-5-3-16(4-6-17)27-18-8-10-24-11-9-18/h4-9,11-16,24,34,38H,2-3,10,17-18H2,1H3,(H,36,39,40);3-4,9,12,15-17,22,35H,2,5-8,10-11,13-14,18-19H2,1H3,(H,37,38,39);2-7,12,14,18,24,27H,8-11,13H2,1H3,(H,25,28,29)
• InChIKey: VBTDCAYGDUZAMB-UHFFFAOYSA-N
• XLogP: 11.80
• TPSA: 420.17 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 35
• Rotatable Bonds: 25
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1841.52
LogP ≤ 5	11.80
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(2-chloro-4-methylphenyl)-2-[4-(piperidin-3-ylamino)anilino]-8-[[5-(1,3-thiazol-2-ylsulfonyl)-1,2-oxazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-methyl-4-piperazin-1-ylanilino)-6-[1-(oxan-4-yl)ethenyl]-8-[[1-(2,2,2-trifluoroethylsulfonyl)imidazol-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(4-methylsulfinyl-1,3-oxazol-5-yl)methyl]-2-[4-(piperidin-4-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 6-(2-chloro-4-methylphenyl)-2-[4-(piperidin-3-ylamino)anilino]-8-[[5-(1,3-thiazol-2-ylsulfonyl)-1,2-oxazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-methyl-4-piperazin-1-ylanilino)-6-[1-(oxan-4-yl)ethenyl]-8-[[1-(2,2,2-trifluoroethylsulfonyl)imidazol-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(4-methylsulfinyl-1,3-oxazol-5-yl)methyl]-2-[4-(piperidin-4-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one (CID 161254745) is 6-(2-chloro-4-methylphenyl)-2-[4-(piperidin-3-ylamino)anilino]-8-[[5-(1,3-thiazol-2-ylsulfonyl)-1,2-oxazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-methyl-4-piperazin-1-ylanilino)-6-[1-(oxan-4-yl)ethenyl]-8-[[1-(2,2,2-trifluoroethylsulfonyl)imidazol-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(4-methylsulfinyl-1,3-oxazol-5-yl)methyl]-2-[4-(piperidin-4-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 6-(2-chloro-4-methylphenyl)-2-[4-(piperidin-3-ylamino)anilino]-8-[[5-(1,3-thiazol-2-ylsulfonyl)-1,2-oxazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-methyl-4-piperazin-1-ylanilino)-6-[1-(oxan-4-yl)ethenyl]-8-[[1-(2,2,2-trifluoroethylsulfonyl)imidazol-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(4-methylsulfinyl-1,3-oxazol-5-yl)methyl]-2-[4-(piperidin-4-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 6-(2-chloro-4-methylphenyl)-2-[4-(piperidin-3-ylamino)anilino]-8-[[5-(1,3-thiazol-2-ylsulfonyl)-1,2-oxazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-methyl-4-piperazin-1-ylanilino)-6-[1-(oxan-4-yl)ethenyl]-8-[[1-(2,2,2-trifluoroethylsulfonyl)imidazol-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(4-methylsulfinyl-1,3-oxazol-5-yl)methyl]-2-[4-(piperidin-4-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one is C=C(c1cc2cnc(Nc3ccc(N4CCNCC4)c(C)c3)nc2n(Cc2nccn2S(=O)(=O)CC(F)(F)F)c1=O)C1CCOCC1.CS(=O)c1ncoc1Cn1c(=O)ccc2cnc(Nc3ccc(NC4CCNCC4)cc3)nc21.Cc1ccc(-c2cc3cnc(Nc4ccc(NC5CCCNC5)cc4)nc3n(Cc3cnoc3S(=O)(=O)c3nccs3)c2=O)c(Cl)c1.

What is the InChIKey of 6-(2-chloro-4-methylphenyl)-2-[4-(piperidin-3-ylamino)anilino]-8-[[5-(1,3-thiazol-2-ylsulfonyl)-1,2-oxazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-methyl-4-piperazin-1-ylanilino)-6-[1-(oxan-4-yl)ethenyl]-8-[[1-(2,2,2-trifluoroethylsulfonyl)imidazol-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(4-methylsulfinyl-1,3-oxazol-5-yl)methyl]-2-[4-(piperidin-4-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is VBTDCAYGDUZAMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29ClN8O4S2.C31H35F3N8O4S.C23H25N7O3S/c1-19-4-9-25(27(33)13-19)26-14-20-15-36-31(39-23-7-5-22(6-8-23)38-24-3-2-10-34-17-24)40-28(20)41(29(26)42)18-21-16-37-45-30(21)47(43,44)32-35-11-12-46-32;1-20-15-24(3-4-26(20)40-10-7-35-8-11-40)38-30-37-17-23-16-25(21(2)22-5-13-46-14-6-22)29(43)41(28(23)39-30)18-27-36-9-12-42(27)47(44,45)19-31(32,33)34;1-34(32)22-19(33-14-26-22)13-30-20(31)7-2-15-12-25-23(29-21(15)30)28-17-5-3-16(4-6-17)27-18-8-10-24-11-9-18/h4-9,11-16,24,34,38H,2-3,10,17-18H2,1H3,(H,36,39,40);3-4,9,12,15-17,22,35H,2,5-8,10-11,13-14,18-19H2,1H3,(H,37,38,39);2-7,12,14,18,24,27H,8-11,13H2,1H3,(H,25,28,29).

What are the key properties of 6-(2-chloro-4-methylphenyl)-2-[4-(piperidin-3-ylamino)anilino]-8-[[5-(1,3-thiazol-2-ylsulfonyl)-1,2-oxazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-methyl-4-piperazin-1-ylanilino)-6-[1-(oxan-4-yl)ethenyl]-8-[[1-(2,2,2-trifluoroethylsulfonyl)imidazol-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(4-methylsulfinyl-1,3-oxazol-5-yl)methyl]-2-[4-(piperidin-4-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one?

6-(2-chloro-4-methylphenyl)-2-[4-(piperidin-3-ylamino)anilino]-8-[[5-(1,3-thiazol-2-ylsulfonyl)-1,2-oxazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-methyl-4-piperazin-1-ylanilino)-6-[1-(oxan-4-yl)ethenyl]-8-[[1-(2,2,2-trifluoroethylsulfonyl)imidazol-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(4-methylsulfinyl-1,3-oxazol-5-yl)methyl]-2-[4-(piperidin-4-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 1841.52 g/mol, XLogP of 11.80, 25 rotatable bonds, 8 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2-chloro-4-methylphenyl)-2-[4-(piperidin-3-ylamino)anilino]-8-[[5-(1,3-thiazol-2-ylsulfonyl)-1,2-oxazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-methyl-4-piperazin-1-ylanilino)-6-[1-(oxan-4-yl)ethenyl]-8-[[1-(2,2,2-trifluoroethylsulfonyl)imidazol-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(4-methylsulfinyl-1,3-oxazol-5-yl)methyl]-2-[4-(piperidin-4-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 161254745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).