8-[[5-(2-methoxyethylsulfonyl)-1,3-oxazol-4-yl]methyl]-6-(N-methylanilino)-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-6-(1-phenylethenyl)-8-[(4-propan-2-ylsulfinyl-1,3-oxazol-5-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(1-methylpiperidin-2-yl)-2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-[(5-methylsulfonyl-1,2-oxazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one

C97H113N23O12S3 — CID 159710160

About 8-[[5-(2-methoxyethylsulfonyl)-1,3-oxazol-4-yl]methyl]-6-(N-methylanilino)-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-6-(1-phenylethenyl)-8-[(4-propan-2-ylsulfinyl-1,3-oxazol-5-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(1-methylpiperidin-2-yl)-2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-[(5-methylsulfonyl-1,2-oxazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one

8-[[5-(2-methoxyethylsulfonyl)-1,3-oxazol-4-yl]methyl]-6-(N-methylanilino)-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-6-(1-phenylethenyl)-8-[(4-propan-2-ylsulfinyl-1,3-oxazol-5-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(1-methylpiperidin-2-yl)-2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-[(5-methylsulfonyl-1,2-oxazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 159710160) has the molecular formula C97H113N23O12S3 and a molecular weight of 1889.32 g/mol. Its IUPAC name is 8-[[5-(2-methoxyethylsulfonyl)-1,3-oxazol-4-yl]methyl]-6-(N-methylanilino)-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-6-(1-phenylethenyl)-8-[(4-propan-2-ylsulfinyl-1,3-oxazol-5-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(1-methylpiperidin-2-yl)-2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-[(5-methylsulfonyl-1,2-oxazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 8-[[5-(2-methoxyethylsulfonyl)-1,3-oxazol-4-yl]methyl]-6-(N-methylanilino)-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-6-(1-phenylethenyl)-8-[(4-propan-2-ylsulfinyl-1,3-oxazol-5-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(1-methylpiperidin-2-yl)-2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-[(5-methylsulfonyl-1,2-oxazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 159710160
• Molecular Formula: C97H113N23O12S3
• Molecular Weight: 1889.32 g/mol
• Exact Mass: 1887.81
• IUPAC Name: 8-[[5-(2-methoxyethylsulfonyl)-1,3-oxazol-4-yl]methyl]-6-(N-methylanilino)-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-6-(1-phenylethenyl)-8-[(4-propan-2-ylsulfinyl-1,3-oxazol-5-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(1-methylpiperidin-2-yl)-2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-[(5-methylsulfonyl-1,2-oxazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one
• SMILES: C=C(c1ccccc1)c1cc2cnc(Nc3ccc(NC4CCCN(C)C4)cc3)nc2n(Cc2ocnc2S(=O)C(C)C)c1=O.CN1CCCCC1c1cc2cnc(Nc3ccc(N(C)C4CCNCC4)cc3)nc2n(Cc2cnoc2S(C)(=O)=O)c1=O.COCCS(=O)(=O)c1ocnc1Cn1c(=O)c(N(C)c2ccccc2)cc2cnc(Nc3ccc(NC4CCN(C)CC4)cc3)nc21
• InChI: InChI=1S/C34H37N7O3S.C33H38N8O5S.C30H38N8O4S/c1-22(2)45(43)32-30(44-21-36-32)20-41-31-25(17-29(33(41)42)23(3)24-9-6-5-7-10-24)18-35-34(39-31)38-27-14-12-26(13-15-27)37-28-11-8-16-40(4)19-28;1-39-15-13-26(14-16-39)36-24-9-11-25(12-10-24)37-33-34-20-23-19-29(40(2)27-7-5-4-6-8-27)31(42)41(30(23)38-33)21-28-32(46-22-35-28)47(43,44)18-17-45-3;1-36-15-5-4-6-26(36)25-16-20-17-32-30(34-22-7-9-23(10-8-22)37(2)24-11-13-31-14-12-24)35-27(20)38(28(25)39)19-21-18-33-42-29(21)43(3,40)41/h5-7,9-10,12-15,17-18,21-22,28,37H,3,8,11,16,19-20H2,1-2,4H3,(H,35,38,39);4-12,19-20,22,26,36H,13-18,21H2,1-3H3,(H,34,37,38);7-10,16-18,24,26,31H,4-6,11-15,19H2,1-3H3,(H,32,34,35)
• InChIKey: MYSTVTHNGKXMSL-UHFFFAOYSA-N
• XLogP: 13.24
• TPSA: 404.39 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 35
• Rotatable Bonds: 30
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1889.32
LogP ≤ 5	13.24
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	35

Frequently Asked Questions

What is the IUPAC name of 8-[[5-(2-methoxyethylsulfonyl)-1,3-oxazol-4-yl]methyl]-6-(N-methylanilino)-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-6-(1-phenylethenyl)-8-[(4-propan-2-ylsulfinyl-1,3-oxazol-5-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(1-methylpiperidin-2-yl)-2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-[(5-methylsulfonyl-1,2-oxazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 8-[[5-(2-methoxyethylsulfonyl)-1,3-oxazol-4-yl]methyl]-6-(N-methylanilino)-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-6-(1-phenylethenyl)-8-[(4-propan-2-ylsulfinyl-1,3-oxazol-5-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(1-methylpiperidin-2-yl)-2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-[(5-methylsulfonyl-1,2-oxazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one (CID 159710160) is 8-[[5-(2-methoxyethylsulfonyl)-1,3-oxazol-4-yl]methyl]-6-(N-methylanilino)-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-6-(1-phenylethenyl)-8-[(4-propan-2-ylsulfinyl-1,3-oxazol-5-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(1-methylpiperidin-2-yl)-2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-[(5-methylsulfonyl-1,2-oxazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 8-[[5-(2-methoxyethylsulfonyl)-1,3-oxazol-4-yl]methyl]-6-(N-methylanilino)-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-6-(1-phenylethenyl)-8-[(4-propan-2-ylsulfinyl-1,3-oxazol-5-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(1-methylpiperidin-2-yl)-2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-[(5-methylsulfonyl-1,2-oxazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 8-[[5-(2-methoxyethylsulfonyl)-1,3-oxazol-4-yl]methyl]-6-(N-methylanilino)-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-6-(1-phenylethenyl)-8-[(4-propan-2-ylsulfinyl-1,3-oxazol-5-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(1-methylpiperidin-2-yl)-2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-[(5-methylsulfonyl-1,2-oxazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one is C=C(c1ccccc1)c1cc2cnc(Nc3ccc(NC4CCCN(C)C4)cc3)nc2n(Cc2ocnc2S(=O)C(C)C)c1=O.CN1CCCCC1c1cc2cnc(Nc3ccc(N(C)C4CCNCC4)cc3)nc2n(Cc2cnoc2S(C)(=O)=O)c1=O.COCCS(=O)(=O)c1ocnc1Cn1c(=O)c(N(C)c2ccccc2)cc2cnc(Nc3ccc(NC4CCN(C)CC4)cc3)nc21.

What is the InChIKey of 8-[[5-(2-methoxyethylsulfonyl)-1,3-oxazol-4-yl]methyl]-6-(N-methylanilino)-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-6-(1-phenylethenyl)-8-[(4-propan-2-ylsulfinyl-1,3-oxazol-5-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(1-methylpiperidin-2-yl)-2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-[(5-methylsulfonyl-1,2-oxazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is MYSTVTHNGKXMSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N7O3S.C33H38N8O5S.C30H38N8O4S/c1-22(2)45(43)32-30(44-21-36-32)20-41-31-25(17-29(33(41)42)23(3)24-9-6-5-7-10-24)18-35-34(39-31)38-27-14-12-26(13-15-27)37-28-11-8-16-40(4)19-28;1-39-15-13-26(14-16-39)36-24-9-11-25(12-10-24)37-33-34-20-23-19-29(40(2)27-7-5-4-6-8-27)31(42)41(30(23)38-33)21-28-32(46-22-35-28)47(43,44)18-17-45-3;1-36-15-5-4-6-26(36)25-16-20-17-32-30(34-22-7-9-23(10-8-22)37(2)24-11-13-31-14-12-24)35-27(20)38(28(25)39)19-21-18-33-42-29(21)43(3,40)41/h5-7,9-10,12-15,17-18,21-22,28,37H,3,8,11,16,19-20H2,1-2,4H3,(H,35,38,39);4-12,19-20,22,26,36H,13-18,21H2,1-3H3,(H,34,37,38);7-10,16-18,24,26,31H,4-6,11-15,19H2,1-3H3,(H,32,34,35).

What are the key properties of 8-[[5-(2-methoxyethylsulfonyl)-1,3-oxazol-4-yl]methyl]-6-(N-methylanilino)-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-6-(1-phenylethenyl)-8-[(4-propan-2-ylsulfinyl-1,3-oxazol-5-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(1-methylpiperidin-2-yl)-2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-[(5-methylsulfonyl-1,2-oxazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one?

8-[[5-(2-methoxyethylsulfonyl)-1,3-oxazol-4-yl]methyl]-6-(N-methylanilino)-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-6-(1-phenylethenyl)-8-[(4-propan-2-ylsulfinyl-1,3-oxazol-5-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(1-methylpiperidin-2-yl)-2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-[(5-methylsulfonyl-1,2-oxazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 1889.32 g/mol, XLogP of 13.24, 30 rotatable bonds, 6 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[[5-(2-methoxyethylsulfonyl)-1,3-oxazol-4-yl]methyl]-6-(N-methylanilino)-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-6-(1-phenylethenyl)-8-[(4-propan-2-ylsulfinyl-1,3-oxazol-5-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(1-methylpiperidin-2-yl)-2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-[(5-methylsulfonyl-1,2-oxazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 159710160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).