8-[[3-(benzenesulfinyl)-2-pyridinyl]methyl]-6-(N-methylanilino)-2-[4-(1-methylpyrrolidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(2-methylphenoxy)-2-(4-piperidin-3-ylanilino)-8-[(4-pyridin-4-ylsulfinylpyrimidin-5-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-[1-(oxan-4-yl)ethenyl]-2-(4-piperazin-1-ylanilino)-8-[[5-(2,2,2-trifluoroethylsulfonyl)pyridazin-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one

C103H100F3N23O9S3 — CID 159130572

About 8-[[3-(benzenesulfinyl)-2-pyridinyl]methyl]-6-(N-methylanilino)-2-[4-(1-methylpyrrolidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(2-methylphenoxy)-2-(4-piperidin-3-ylanilino)-8-[(4-pyridin-4-ylsulfinylpyrimidin-5-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-[1-(oxan-4-yl)ethenyl]-2-(4-piperazin-1-ylanilino)-8-[[5-(2,2,2-trifluoroethylsulfonyl)pyridazin-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one

8-[[3-(benzenesulfinyl)-2-pyridinyl]methyl]-6-(N-methylanilino)-2-[4-(1-methylpyrrolidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(2-methylphenoxy)-2-(4-piperidin-3-ylanilino)-8-[(4-pyridin-4-ylsulfinylpyrimidin-5-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-[1-(oxan-4-yl)ethenyl]-2-(4-piperazin-1-ylanilino)-8-[[5-(2,2,2-trifluoroethylsulfonyl)pyridazin-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 159130572) has the molecular formula C103H100F3N23O9S3 and a molecular weight of 1957.28 g/mol. Its IUPAC name is 8-[[3-(benzenesulfinyl)-2-pyridinyl]methyl]-6-(N-methylanilino)-2-[4-(1-methylpyrrolidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(2-methylphenoxy)-2-(4-piperidin-3-ylanilino)-8-[(4-pyridin-4-ylsulfinylpyrimidin-5-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-[1-(oxan-4-yl)ethenyl]-2-(4-piperazin-1-ylanilino)-8-[[5-(2,2,2-trifluoroethylsulfonyl)pyridazin-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 8-[[3-(benzenesulfinyl)-2-pyridinyl]methyl]-6-(N-methylanilino)-2-[4-(1-methylpyrrolidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(2-methylphenoxy)-2-(4-piperidin-3-ylanilino)-8-[(4-pyridin-4-ylsulfinylpyrimidin-5-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-[1-(oxan-4-yl)ethenyl]-2-(4-piperazin-1-ylanilino)-8-[[5-(2,2,2-trifluoroethylsulfonyl)pyridazin-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 159130572
• Molecular Formula: C103H100F3N23O9S3
• Molecular Weight: 1957.28 g/mol
• Exact Mass: 1955.72
• IUPAC Name: 8-[[3-(benzenesulfinyl)-2-pyridinyl]methyl]-6-(N-methylanilino)-2-[4-(1-methylpyrrolidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(2-methylphenoxy)-2-(4-piperidin-3-ylanilino)-8-[(4-pyridin-4-ylsulfinylpyrimidin-5-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-[1-(oxan-4-yl)ethenyl]-2-(4-piperazin-1-ylanilino)-8-[[5-(2,2,2-trifluoroethylsulfonyl)pyridazin-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one
• SMILES: C=C(c1cc2cnc(Nc3ccc(N4CCNCC4)cc3)nc2n(Cc2cnncc2S(=O)(=O)CC(F)(F)F)c1=O)C1CCOCC1.CN1CCC(c2ccc(Nc3ncc4cc(N(C)c5ccccc5)c(=O)n(Cc5ncccc5S(=O)c5ccccc5)c4n3)cc2)C1.Cc1ccccc1Oc1cc2cnc(Nc3ccc(C4CCCNC4)cc3)nc2n(Cc2cncnc2S(=O)c2ccncc2)c1=O
• InChI: InChI=1S/C37H35N7O2S.C35H32N8O3S.C31H33F3N8O4S/c1-42-21-19-27(24-42)26-15-17-29(18-16-26)40-37-39-23-28-22-33(43(2)30-10-5-3-6-11-30)36(45)44(35(28)41-37)25-32-34(14-9-20-38-32)47(46)31-12-7-4-8-13-31;1-23-5-2-3-7-30(23)46-31-17-26-20-39-35(41-28-10-8-24(9-11-28)25-6-4-14-37-18-25)42-32(26)43(34(31)44)21-27-19-38-22-40-33(27)47(45)29-12-15-36-16-13-29;1-20(21-6-12-46-13-7-21)26-14-22-15-36-30(39-24-2-4-25(5-3-24)41-10-8-35-9-11-41)40-28(22)42(29(26)43)18-23-16-37-38-17-27(23)47(44,45)19-31(32,33)34/h3-18,20,22-23,27H,19,21,24-25H2,1-2H3,(H,39,40,41);2-3,5,7-13,15-17,19-20,22,25,37H,4,6,14,18,21H2,1H3,(H,39,41,42);2-5,14-17,21,35H,1,6-13,18-19H2,(H,36,39,40)
• InChIKey: KGVKWIPWMZOSIO-UHFFFAOYSA-N
• XLogP: 15.39
• TPSA: 377.29 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 32
• Rotatable Bonds: 27
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1957.28
LogP ≤ 5	15.39
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-[[3-(benzenesulfinyl)-2-pyridinyl]methyl]-6-(N-methylanilino)-2-[4-(1-methylpyrrolidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(2-methylphenoxy)-2-(4-piperidin-3-ylanilino)-8-[(4-pyridin-4-ylsulfinylpyrimidin-5-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-[1-(oxan-4-yl)ethenyl]-2-(4-piperazin-1-ylanilino)-8-[[5-(2,2,2-trifluoroethylsulfonyl)pyridazin-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 8-[[3-(benzenesulfinyl)-2-pyridinyl]methyl]-6-(N-methylanilino)-2-[4-(1-methylpyrrolidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(2-methylphenoxy)-2-(4-piperidin-3-ylanilino)-8-[(4-pyridin-4-ylsulfinylpyrimidin-5-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-[1-(oxan-4-yl)ethenyl]-2-(4-piperazin-1-ylanilino)-8-[[5-(2,2,2-trifluoroethylsulfonyl)pyridazin-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one (CID 159130572) is 8-[[3-(benzenesulfinyl)-2-pyridinyl]methyl]-6-(N-methylanilino)-2-[4-(1-methylpyrrolidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(2-methylphenoxy)-2-(4-piperidin-3-ylanilino)-8-[(4-pyridin-4-ylsulfinylpyrimidin-5-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-[1-(oxan-4-yl)ethenyl]-2-(4-piperazin-1-ylanilino)-8-[[5-(2,2,2-trifluoroethylsulfonyl)pyridazin-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 8-[[3-(benzenesulfinyl)-2-pyridinyl]methyl]-6-(N-methylanilino)-2-[4-(1-methylpyrrolidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(2-methylphenoxy)-2-(4-piperidin-3-ylanilino)-8-[(4-pyridin-4-ylsulfinylpyrimidin-5-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-[1-(oxan-4-yl)ethenyl]-2-(4-piperazin-1-ylanilino)-8-[[5-(2,2,2-trifluoroethylsulfonyl)pyridazin-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 8-[[3-(benzenesulfinyl)-2-pyridinyl]methyl]-6-(N-methylanilino)-2-[4-(1-methylpyrrolidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(2-methylphenoxy)-2-(4-piperidin-3-ylanilino)-8-[(4-pyridin-4-ylsulfinylpyrimidin-5-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-[1-(oxan-4-yl)ethenyl]-2-(4-piperazin-1-ylanilino)-8-[[5-(2,2,2-trifluoroethylsulfonyl)pyridazin-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one is C=C(c1cc2cnc(Nc3ccc(N4CCNCC4)cc3)nc2n(Cc2cnncc2S(=O)(=O)CC(F)(F)F)c1=O)C1CCOCC1.CN1CCC(c2ccc(Nc3ncc4cc(N(C)c5ccccc5)c(=O)n(Cc5ncccc5S(=O)c5ccccc5)c4n3)cc2)C1.Cc1ccccc1Oc1cc2cnc(Nc3ccc(C4CCCNC4)cc3)nc2n(Cc2cncnc2S(=O)c2ccncc2)c1=O.

What is the InChIKey of 8-[[3-(benzenesulfinyl)-2-pyridinyl]methyl]-6-(N-methylanilino)-2-[4-(1-methylpyrrolidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(2-methylphenoxy)-2-(4-piperidin-3-ylanilino)-8-[(4-pyridin-4-ylsulfinylpyrimidin-5-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-[1-(oxan-4-yl)ethenyl]-2-(4-piperazin-1-ylanilino)-8-[[5-(2,2,2-trifluoroethylsulfonyl)pyridazin-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is KGVKWIPWMZOSIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35N7O2S.C35H32N8O3S.C31H33F3N8O4S/c1-42-21-19-27(24-42)26-15-17-29(18-16-26)40-37-39-23-28-22-33(43(2)30-10-5-3-6-11-30)36(45)44(35(28)41-37)25-32-34(14-9-20-38-32)47(46)31-12-7-4-8-13-31;1-23-5-2-3-7-30(23)46-31-17-26-20-39-35(41-28-10-8-24(9-11-28)25-6-4-14-37-18-25)42-32(26)43(34(31)44)21-27-19-38-22-40-33(27)47(45)29-12-15-36-16-13-29;1-20(21-6-12-46-13-7-21)26-14-22-15-36-30(39-24-2-4-25(5-3-24)41-10-8-35-9-11-41)40-28(22)42(29(26)43)18-23-16-37-38-17-27(23)47(44,45)19-31(32,33)34/h3-18,20,22-23,27H,19,21,24-25H2,1-2H3,(H,39,40,41);2-3,5,7-13,15-17,19-20,22,25,37H,4,6,14,18,21H2,1H3,(H,39,41,42);2-5,14-17,21,35H,1,6-13,18-19H2,(H,36,39,40).

What are the key properties of 8-[[3-(benzenesulfinyl)-2-pyridinyl]methyl]-6-(N-methylanilino)-2-[4-(1-methylpyrrolidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(2-methylphenoxy)-2-(4-piperidin-3-ylanilino)-8-[(4-pyridin-4-ylsulfinylpyrimidin-5-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-[1-(oxan-4-yl)ethenyl]-2-(4-piperazin-1-ylanilino)-8-[[5-(2,2,2-trifluoroethylsulfonyl)pyridazin-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one?

8-[[3-(benzenesulfinyl)-2-pyridinyl]methyl]-6-(N-methylanilino)-2-[4-(1-methylpyrrolidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(2-methylphenoxy)-2-(4-piperidin-3-ylanilino)-8-[(4-pyridin-4-ylsulfinylpyrimidin-5-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-[1-(oxan-4-yl)ethenyl]-2-(4-piperazin-1-ylanilino)-8-[[5-(2,2,2-trifluoroethylsulfonyl)pyridazin-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 1957.28 g/mol, XLogP of 15.39, 27 rotatable bonds, 5 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[[3-(benzenesulfinyl)-2-pyridinyl]methyl]-6-(N-methylanilino)-2-[4-(1-methylpyrrolidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(2-methylphenoxy)-2-(4-piperidin-3-ylanilino)-8-[(4-pyridin-4-ylsulfinylpyrimidin-5-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-[1-(oxan-4-yl)ethenyl]-2-(4-piperazin-1-ylanilino)-8-[[5-(2,2,2-trifluoroethylsulfonyl)pyridazin-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 159130572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).