N-[3-[[2-(4-chloro-3-methoxyanilino)-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[(6-cyclobutyloxy-3-pyridinyl)amino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[[6-[(1-methylpiperidin-4-yl)methoxy]-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[[6-(3-methylsulfonylpropoxy)-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide

C115H118ClF5N30O12S — CID 160801710

About N-[3-[[2-(4-chloro-3-methoxyanilino)-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[(6-cyclobutyloxy-3-pyridinyl)amino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[[6-[(1-methylpiperidin-4-yl)methoxy]-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[[6-(3-methylsulfonylpropoxy)-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide

N-[3-[[2-(4-chloro-3-methoxyanilino)-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[(6-cyclobutyloxy-3-pyridinyl)amino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[[6-[(1-methylpiperidin-4-yl)methoxy]-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[[6-(3-methylsulfonylpropoxy)-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide (PubChem CID 160801710) has the molecular formula C115H118ClF5N30O12S and a molecular weight of 2274.92 g/mol. Its IUPAC name is N-[3-[[2-(4-chloro-3-methoxyanilino)-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[(6-cyclobutyloxy-3-pyridinyl)amino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[[6-[(1-methylpiperidin-4-yl)methoxy]-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[[6-(3-methylsulfonylpropoxy)-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[[2-(4-chloro-3-methoxyanilino)-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[(6-cyclobutyloxy-3-pyridinyl)amino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[[6-[(1-methylpiperidin-4-yl)methoxy]-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[[6-(3-methylsulfonylpropoxy)-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
• PubChem CID: 160801710
• Molecular Formula: C115H118ClF5N30O12S
• Molecular Weight: 2274.92 g/mol
• Exact Mass: 2272.89
• IUPAC Name: N-[3-[[2-(4-chloro-3-methoxyanilino)-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[(6-cyclobutyloxy-3-pyridinyl)amino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[[6-[(1-methylpiperidin-4-yl)methoxy]-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[[6-(3-methylsulfonylpropoxy)-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(Cl)c(OC)c3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OC4CCC4)nc3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCC4CCN(C)CC4)nc3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCCS(C)(=O)=O)nc3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3cccc(OCC4CCCN(C)C4)c3)ncc2F)c1
• InChI: InChI=1S/C26H29FN6O2.C25H28FN7O2.C22H23FN6O4S.C22H21FN6O2.C20H17ClFN5O2/c1-3-24(34)29-19-8-4-9-20(13-19)30-25-23(27)15-28-26(32-25)31-21-10-5-11-22(14-21)35-17-18-7-6-12-33(2)16-18;1-3-22(34)29-18-5-4-6-19(13-18)30-24-21(26)15-28-25(32-24)31-20-7-8-23(27-14-20)35-16-17-9-11-33(2)12-10-17;1-3-19(30)26-15-6-4-7-16(12-15)27-21-18(23)14-25-22(29-21)28-17-8-9-20(24-13-17)33-10-5-11-34(2,31)32;1-2-19(30)26-14-5-3-6-15(11-14)27-21-18(23)13-25-22(29-21)28-16-9-10-20(24-12-16)31-17-7-4-8-17;1-3-18(28)24-12-5-4-6-13(9-12)25-19-16(22)11-23-20(27-19)26-14-7-8-15(21)17(10-14)29-2/h3-5,8-11,13-15,18H,1,6-7,12,16-17H2,2H3,(H,29,34)(H2,28,30,31,32);3-8,13-15,17H,1,9-12,16H2,2H3,(H,29,34)(H2,28,30,31,32);3-4,6-9,12-14H,1,5,10-11H2,2H3,(H,26,30)(H2,25,27,28,29);2-3,5-6,9-13,17H,1,4,7-8H2,(H,26,30)(H2,25,27,28,29);3-11H,1H2,2H3,(H,24,28)(H2,23,25,26,27)
• InChIKey: SDDUJURKVMLXOC-UHFFFAOYSA-N
• XLogP: 22.17
• TPSA: 520.14 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 37
• Rotatable Bonds: 44
• Heavy Atoms: 164
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2274.92
LogP ≤ 5	22.17
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-(4-chloro-3-methoxyanilino)-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[(6-cyclobutyloxy-3-pyridinyl)amino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[[6-[(1-methylpiperidin-4-yl)methoxy]-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[[6-(3-methylsulfonylpropoxy)-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

The IUPAC name of N-[3-[[2-(4-chloro-3-methoxyanilino)-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[(6-cyclobutyloxy-3-pyridinyl)amino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[[6-[(1-methylpiperidin-4-yl)methoxy]-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[[6-(3-methylsulfonylpropoxy)-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide (CID 160801710) is N-[3-[[2-(4-chloro-3-methoxyanilino)-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[(6-cyclobutyloxy-3-pyridinyl)amino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[[6-[(1-methylpiperidin-4-yl)methoxy]-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[[6-(3-methylsulfonylpropoxy)-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

What is the SMILES notation for N-[3-[[2-(4-chloro-3-methoxyanilino)-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[(6-cyclobutyloxy-3-pyridinyl)amino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[[6-[(1-methylpiperidin-4-yl)methoxy]-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[[6-(3-methylsulfonylpropoxy)-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

The canonical SMILES for N-[3-[[2-(4-chloro-3-methoxyanilino)-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[(6-cyclobutyloxy-3-pyridinyl)amino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[[6-[(1-methylpiperidin-4-yl)methoxy]-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[[6-(3-methylsulfonylpropoxy)-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(Cl)c(OC)c3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OC4CCC4)nc3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCC4CCN(C)CC4)nc3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCCS(C)(=O)=O)nc3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3cccc(OCC4CCCN(C)C4)c3)ncc2F)c1.

What is the InChIKey of N-[3-[[2-(4-chloro-3-methoxyanilino)-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[(6-cyclobutyloxy-3-pyridinyl)amino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[[6-[(1-methylpiperidin-4-yl)methoxy]-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[[6-(3-methylsulfonylpropoxy)-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

The InChIKey is SDDUJURKVMLXOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN6O2.C25H28FN7O2.C22H23FN6O4S.C22H21FN6O2.C20H17ClFN5O2/c1-3-24(34)29-19-8-4-9-20(13-19)30-25-23(27)15-28-26(32-25)31-21-10-5-11-22(14-21)35-17-18-7-6-12-33(2)16-18;1-3-22(34)29-18-5-4-6-19(13-18)30-24-21(26)15-28-25(32-24)31-20-7-8-23(27-14-20)35-16-17-9-11-33(2)12-10-17;1-3-19(30)26-15-6-4-7-16(12-15)27-21-18(23)14-25-22(29-21)28-17-8-9-20(24-13-17)33-10-5-11-34(2,31)32;1-2-19(30)26-14-5-3-6-15(11-14)27-21-18(23)13-25-22(29-21)28-16-9-10-20(24-12-16)31-17-7-4-8-17;1-3-18(28)24-12-5-4-6-13(9-12)25-19-16(22)11-23-20(27-19)26-14-7-8-15(21)17(10-14)29-2/h3-5,8-11,13-15,18H,1,6-7,12,16-17H2,2H3,(H,29,34)(H2,28,30,31,32);3-8,13-15,17H,1,9-12,16H2,2H3,(H,29,34)(H2,28,30,31,32);3-4,6-9,12-14H,1,5,10-11H2,2H3,(H,26,30)(H2,25,27,28,29);2-3,5-6,9-13,17H,1,4,7-8H2,(H,26,30)(H2,25,27,28,29);3-11H,1H2,2H3,(H,24,28)(H2,23,25,26,27).

What are the key properties of N-[3-[[2-(4-chloro-3-methoxyanilino)-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[(6-cyclobutyloxy-3-pyridinyl)amino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[[6-[(1-methylpiperidin-4-yl)methoxy]-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[[6-(3-methylsulfonylpropoxy)-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

N-[3-[[2-(4-chloro-3-methoxyanilino)-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[(6-cyclobutyloxy-3-pyridinyl)amino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[[6-[(1-methylpiperidin-4-yl)methoxy]-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[[6-(3-methylsulfonylpropoxy)-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide has a molecular weight of 2274.92 g/mol, XLogP of 22.17, 44 rotatable bonds, 15 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[2-(4-chloro-3-methoxyanilino)-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[(6-cyclobutyloxy-3-pyridinyl)amino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[[6-[(1-methylpiperidin-4-yl)methoxy]-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[[6-(3-methylsulfonylpropoxy)-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 160801710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).