2-[4-[2-(3,3-difluoropiperidin-1-yl)ethyl]anilino]-8-(4-ethylphenyl)-N-methoxy-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide;8-(2,3-dihydro-1H-inden-5-yl)-2-[3-[[2-(dimethylamino)acetyl]amino]anilino]-N-methoxy-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide;8-(2,3-dihydro-1H-inden-5-yl)-2-[3-[2-(dimethylamino)ethylsulfonyl]anilino]-N-methoxy-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide;8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-2-[3-[2-(methylamino)ethylsulfonyl]anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide

C113H119F2N25O17S2 — CID 159883001

About 2-[4-[2-(3,3-difluoropiperidin-1-yl)ethyl]anilino]-8-(4-ethylphenyl)-N-methoxy-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide;8-(2,3-dihydro-1H-inden-5-yl)-2-[3-[[2-(dimethylamino)acetyl]amino]anilino]-N-methoxy-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide;8-(2,3-dihydro-1H-inden-5-yl)-2-[3-[2-(dimethylamino)ethylsulfonyl]anilino]-N-methoxy-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide;8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-2-[3-[2-(methylamino)ethylsulfonyl]anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide

2-[4-[2-(3,3-difluoropiperidin-1-yl)ethyl]anilino]-8-(4-ethylphenyl)-N-methoxy-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide;8-(2,3-dihydro-1H-inden-5-yl)-2-[3-[[2-(dimethylamino)acetyl]amino]anilino]-N-methoxy-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide;8-(2,3-dihydro-1H-inden-5-yl)-2-[3-[2-(dimethylamino)ethylsulfonyl]anilino]-N-methoxy-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide;8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-2-[3-[2-(methylamino)ethylsulfonyl]anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide (PubChem CID 159883001) has the molecular formula C113H119F2N25O17S2 and a molecular weight of 2201.48 g/mol. Its IUPAC name is 2-[4-[2-(3,3-difluoropiperidin-1-yl)ethyl]anilino]-8-(4-ethylphenyl)-N-methoxy-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide;8-(2,3-dihydro-1H-inden-5-yl)-2-[3-[[2-(dimethylamino)acetyl]amino]anilino]-N-methoxy-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide;8-(2,3-dihydro-1H-inden-5-yl)-2-[3-[2-(dimethylamino)ethylsulfonyl]anilino]-N-methoxy-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide;8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-2-[3-[2-(methylamino)ethylsulfonyl]anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 2-[4-[2-(3,3-difluoropiperidin-1-yl)ethyl]anilino]-8-(4-ethylphenyl)-N-methoxy-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide;8-(2,3-dihydro-1H-inden-5-yl)-2-[3-[[2-(dimethylamino)acetyl]amino]anilino]-N-methoxy-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide;8-(2,3-dihydro-1H-inden-5-yl)-2-[3-[2-(dimethylamino)ethylsulfonyl]anilino]-N-methoxy-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide;8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-2-[3-[2-(methylamino)ethylsulfonyl]anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide
• PubChem CID: 159883001
• Molecular Formula: C113H119F2N25O17S2
• Molecular Weight: 2201.48 g/mol
• Exact Mass: 2199.86
• IUPAC Name: 2-[4-[2-(3,3-difluoropiperidin-1-yl)ethyl]anilino]-8-(4-ethylphenyl)-N-methoxy-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide;8-(2,3-dihydro-1H-inden-5-yl)-2-[3-[[2-(dimethylamino)acetyl]amino]anilino]-N-methoxy-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide;8-(2,3-dihydro-1H-inden-5-yl)-2-[3-[2-(dimethylamino)ethylsulfonyl]anilino]-N-methoxy-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide;8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-2-[3-[2-(methylamino)ethylsulfonyl]anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide
• SMILES: CCc1ccc(-n2cc(C(=O)NOC)c(=O)c3cnc(Nc4ccc(CCN5CCCC(F)(F)C5)cc4)nc32)cc1.CNCCS(=O)(=O)c1cccc(Nc2ncc3c(=O)c(C(=O)NOC)cn(-c4ccc5c(c4)CCC5)c3n2)c1.CONC(=O)c1cn(-c2ccc3c(c2)CCC3)c2nc(Nc3cccc(NC(=O)CN(C)C)c3)ncc2c1=O.CONC(=O)c1cn(-c2ccc3c(c2)CCC3)c2nc(Nc3cccc(S(=O)(=O)CCN(C)C)c3)ncc2c1=O
• InChI: InChI=1S/C30H32F2N6O3.C28H29N7O4.C28H30N6O5S.C27H28N6O5S/c1-3-20-7-11-23(12-8-20)38-18-25(28(40)36-41-2)26(39)24-17-33-29(35-27(24)38)34-22-9-5-21(6-10-22)13-16-37-15-4-14-30(31,32)19-37;1-34(2)16-24(36)30-19-8-5-9-20(13-19)31-28-29-14-22-25(37)23(27(38)33-39-3)15-35(26(22)32-28)21-11-10-17-6-4-7-18(17)12-21;1-33(2)12-13-40(37,38)22-9-5-8-20(15-22)30-28-29-16-23-25(35)24(27(36)32-39-3)17-34(26(23)31-28)21-11-10-18-6-4-7-19(18)14-21;1-28-11-12-39(36,37)21-8-4-7-19(14-21)30-27-29-15-22-24(34)23(26(35)32-38-2)16-33(25(22)31-27)20-10-9-17-5-3-6-18(17)13-20/h5-12,17-18H,3-4,13-16,19H2,1-2H3,(H,36,40)(H,33,34,35);5,8-15H,4,6-7,16H2,1-3H3,(H,30,36)(H,33,38)(H,29,31,32);5,8-11,14-17H,4,6-7,12-13H2,1-3H3,(H,32,36)(H,29,30,31);4,7-10,13-16,28H,3,5-6,11-12H2,1-2H3,(H,32,35)(H,29,30,31)
• InChIKey: NTTQEICZVMYFPT-UHFFFAOYSA-N
• XLogP: 12.39
• TPSA: 511.69 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 37
• Rotatable Bonds: 35
• Heavy Atoms: 159
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2201.48
LogP ≤ 5	12.39
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(3,3-difluoropiperidin-1-yl)ethyl]anilino]-8-(4-ethylphenyl)-N-methoxy-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide;8-(2,3-dihydro-1H-inden-5-yl)-2-[3-[[2-(dimethylamino)acetyl]amino]anilino]-N-methoxy-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide;8-(2,3-dihydro-1H-inden-5-yl)-2-[3-[2-(dimethylamino)ethylsulfonyl]anilino]-N-methoxy-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide;8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-2-[3-[2-(methylamino)ethylsulfonyl]anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide?

The IUPAC name of 2-[4-[2-(3,3-difluoropiperidin-1-yl)ethyl]anilino]-8-(4-ethylphenyl)-N-methoxy-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide;8-(2,3-dihydro-1H-inden-5-yl)-2-[3-[[2-(dimethylamino)acetyl]amino]anilino]-N-methoxy-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide;8-(2,3-dihydro-1H-inden-5-yl)-2-[3-[2-(dimethylamino)ethylsulfonyl]anilino]-N-methoxy-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide;8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-2-[3-[2-(methylamino)ethylsulfonyl]anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide (CID 159883001) is 2-[4-[2-(3,3-difluoropiperidin-1-yl)ethyl]anilino]-8-(4-ethylphenyl)-N-methoxy-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide;8-(2,3-dihydro-1H-inden-5-yl)-2-[3-[[2-(dimethylamino)acetyl]amino]anilino]-N-methoxy-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide;8-(2,3-dihydro-1H-inden-5-yl)-2-[3-[2-(dimethylamino)ethylsulfonyl]anilino]-N-methoxy-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide;8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-2-[3-[2-(methylamino)ethylsulfonyl]anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide.

What is the SMILES notation for 2-[4-[2-(3,3-difluoropiperidin-1-yl)ethyl]anilino]-8-(4-ethylphenyl)-N-methoxy-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide;8-(2,3-dihydro-1H-inden-5-yl)-2-[3-[[2-(dimethylamino)acetyl]amino]anilino]-N-methoxy-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide;8-(2,3-dihydro-1H-inden-5-yl)-2-[3-[2-(dimethylamino)ethylsulfonyl]anilino]-N-methoxy-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide;8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-2-[3-[2-(methylamino)ethylsulfonyl]anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide?

The canonical SMILES for 2-[4-[2-(3,3-difluoropiperidin-1-yl)ethyl]anilino]-8-(4-ethylphenyl)-N-methoxy-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide;8-(2,3-dihydro-1H-inden-5-yl)-2-[3-[[2-(dimethylamino)acetyl]amino]anilino]-N-methoxy-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide;8-(2,3-dihydro-1H-inden-5-yl)-2-[3-[2-(dimethylamino)ethylsulfonyl]anilino]-N-methoxy-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide;8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-2-[3-[2-(methylamino)ethylsulfonyl]anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide is CCc1ccc(-n2cc(C(=O)NOC)c(=O)c3cnc(Nc4ccc(CCN5CCCC(F)(F)C5)cc4)nc32)cc1.CNCCS(=O)(=O)c1cccc(Nc2ncc3c(=O)c(C(=O)NOC)cn(-c4ccc5c(c4)CCC5)c3n2)c1.CONC(=O)c1cn(-c2ccc3c(c2)CCC3)c2nc(Nc3cccc(NC(=O)CN(C)C)c3)ncc2c1=O.CONC(=O)c1cn(-c2ccc3c(c2)CCC3)c2nc(Nc3cccc(S(=O)(=O)CCN(C)C)c3)ncc2c1=O.

What is the InChIKey of 2-[4-[2-(3,3-difluoropiperidin-1-yl)ethyl]anilino]-8-(4-ethylphenyl)-N-methoxy-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide;8-(2,3-dihydro-1H-inden-5-yl)-2-[3-[[2-(dimethylamino)acetyl]amino]anilino]-N-methoxy-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide;8-(2,3-dihydro-1H-inden-5-yl)-2-[3-[2-(dimethylamino)ethylsulfonyl]anilino]-N-methoxy-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide;8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-2-[3-[2-(methylamino)ethylsulfonyl]anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide?

The InChIKey is NTTQEICZVMYFPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F2N6O3.C28H29N7O4.C28H30N6O5S.C27H28N6O5S/c1-3-20-7-11-23(12-8-20)38-18-25(28(40)36-41-2)26(39)24-17-33-29(35-27(24)38)34-22-9-5-21(6-10-22)13-16-37-15-4-14-30(31,32)19-37;1-34(2)16-24(36)30-19-8-5-9-20(13-19)31-28-29-14-22-25(37)23(27(38)33-39-3)15-35(26(22)32-28)21-11-10-17-6-4-7-18(17)12-21;1-33(2)12-13-40(37,38)22-9-5-8-20(15-22)30-28-29-16-23-25(35)24(27(36)32-39-3)17-34(26(23)31-28)21-11-10-18-6-4-7-19(18)14-21;1-28-11-12-39(36,37)21-8-4-7-19(14-21)30-27-29-15-22-24(34)23(26(35)32-38-2)16-33(25(22)31-27)20-10-9-17-5-3-6-18(17)13-20/h5-12,17-18H,3-4,13-16,19H2,1-2H3,(H,36,40)(H,33,34,35);5,8-15H,4,6-7,16H2,1-3H3,(H,30,36)(H,33,38)(H,29,31,32);5,8-11,14-17H,4,6-7,12-13H2,1-3H3,(H,32,36)(H,29,30,31);4,7-10,13-16,28H,3,5-6,11-12H2,1-2H3,(H,32,35)(H,29,30,31).

What are the key properties of 2-[4-[2-(3,3-difluoropiperidin-1-yl)ethyl]anilino]-8-(4-ethylphenyl)-N-methoxy-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide;8-(2,3-dihydro-1H-inden-5-yl)-2-[3-[[2-(dimethylamino)acetyl]amino]anilino]-N-methoxy-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide;8-(2,3-dihydro-1H-inden-5-yl)-2-[3-[2-(dimethylamino)ethylsulfonyl]anilino]-N-methoxy-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide;8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-2-[3-[2-(methylamino)ethylsulfonyl]anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide?

2-[4-[2-(3,3-difluoropiperidin-1-yl)ethyl]anilino]-8-(4-ethylphenyl)-N-methoxy-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide;8-(2,3-dihydro-1H-inden-5-yl)-2-[3-[[2-(dimethylamino)acetyl]amino]anilino]-N-methoxy-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide;8-(2,3-dihydro-1H-inden-5-yl)-2-[3-[2-(dimethylamino)ethylsulfonyl]anilino]-N-methoxy-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide;8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-2-[3-[2-(methylamino)ethylsulfonyl]anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 2201.48 g/mol, XLogP of 12.39, 35 rotatable bonds, 10 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-(3,3-difluoropiperidin-1-yl)ethyl]anilino]-8-(4-ethylphenyl)-N-methoxy-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide;8-(2,3-dihydro-1H-inden-5-yl)-2-[3-[[2-(dimethylamino)acetyl]amino]anilino]-N-methoxy-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide;8-(2,3-dihydro-1H-inden-5-yl)-2-[3-[2-(dimethylamino)ethylsulfonyl]anilino]-N-methoxy-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide;8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-2-[3-[2-(methylamino)ethylsulfonyl]anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 159883001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).