N-[4-[(2-anilino-5-cyanopyrimidin-4-yl)amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[(2-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[5-fluoro-2-(3-prop-2-ynoxyanilino)pyrimidin-4-yl]oxyphenyl]prop-2-enamide;(E)-1-[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]but-2-en-1-one;N-[3-[[5-methyl-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide

C104H87F8N25O10 — CID 160627107

About N-[4-[(2-anilino-5-cyanopyrimidin-4-yl)amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[(2-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[5-fluoro-2-(3-prop-2-ynoxyanilino)pyrimidin-4-yl]oxyphenyl]prop-2-enamide;(E)-1-[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]but-2-en-1-one;N-[3-[[5-methyl-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide

N-[4-[(2-anilino-5-cyanopyrimidin-4-yl)amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[(2-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[5-fluoro-2-(3-prop-2-ynoxyanilino)pyrimidin-4-yl]oxyphenyl]prop-2-enamide;(E)-1-[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]but-2-en-1-one;N-[3-[[5-methyl-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide (PubChem CID 160627107) has the molecular formula C104H87F8N25O10 and a molecular weight of 1998.99 g/mol. Its IUPAC name is N-[4-[(2-anilino-5-cyanopyrimidin-4-yl)amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[(2-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[5-fluoro-2-(3-prop-2-ynoxyanilino)pyrimidin-4-yl]oxyphenyl]prop-2-enamide;(E)-1-[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]but-2-en-1-one;N-[3-[[5-methyl-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[4-[(2-anilino-5-cyanopyrimidin-4-yl)amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[(2-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[5-fluoro-2-(3-prop-2-ynoxyanilino)pyrimidin-4-yl]oxyphenyl]prop-2-enamide;(E)-1-[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]but-2-en-1-one;N-[3-[[5-methyl-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
• PubChem CID: 160627107
• Molecular Formula: C104H87F8N25O10
• Molecular Weight: 1998.99 g/mol
• Exact Mass: 1997.69
• IUPAC Name: N-[4-[(2-anilino-5-cyanopyrimidin-4-yl)amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[(2-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[5-fluoro-2-(3-prop-2-ynoxyanilino)pyrimidin-4-yl]oxyphenyl]prop-2-enamide;(E)-1-[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]but-2-en-1-one;N-[3-[[5-methyl-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
• SMILES: C#CCOc1cccc(Nc2ncc(F)c(Oc3cccc(NC(=O)C=C)c3)n2)c1.C/C=C/C(=O)c1cccc(Nc2nc(Nc3cccc(OC)c3)ncc2C(F)(F)F)c1.C=CC(=O)Nc1ccc(Nc2nc(Nc3ccccc3)ncc2C#N)cc1.C=CC(=O)Nc1cccc(Nc2nc(Nc3cccc(OC(F)(F)F)c3)ncc2C)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccnc(OC)c3)ncc2F)c1
• InChI: InChI=1S/C22H19F3N4O2.C22H17FN4O3.C21H18F3N5O2.C20H16N6O.C19H17FN6O2/c1-3-6-19(30)14-7-4-8-15(11-14)27-20-18(22(23,24)25)13-26-21(29-20)28-16-9-5-10-17(12-16)31-2;1-3-11-29-17-9-5-8-16(12-17)26-22-24-14-19(23)21(27-22)30-18-10-6-7-15(13-18)25-20(28)4-2;1-3-18(30)26-14-6-4-7-15(10-14)27-19-13(2)12-25-20(29-19)28-16-8-5-9-17(11-16)31-21(22,23)24;1-2-18(27)23-16-8-10-17(11-9-16)24-19-14(12-21)13-22-20(26-19)25-15-6-4-3-5-7-15;1-3-16(27)23-12-5-4-6-13(9-12)24-18-15(20)11-22-19(26-18)25-14-7-8-21-17(10-14)28-2/h3-13H,1-2H3,(H2,26,27,28,29);1,4-10,12-14H,2,11H2,(H,25,28)(H,24,26,27);3-12H,1H2,2H3,(H,26,30)(H2,25,27,28,29);2-11,13H,1H2,(H,23,27)(H2,22,24,25,26);3-11H,1H2,2H3,(H,23,27)(H2,21,22,24,25,26)/b6-3+
• InChIKey: RHLIWWGTCULIQC-IMNYFHCPSA-N
• XLogP: 22.92
• TPSA: 453.47 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 31
• Rotatable Bonds: 35
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1998.99
LogP ≤ 5	22.92
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2-anilino-5-cyanopyrimidin-4-yl)amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[(2-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[5-fluoro-2-(3-prop-2-ynoxyanilino)pyrimidin-4-yl]oxyphenyl]prop-2-enamide;(E)-1-[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]but-2-en-1-one;N-[3-[[5-methyl-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

The IUPAC name of N-[4-[(2-anilino-5-cyanopyrimidin-4-yl)amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[(2-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[5-fluoro-2-(3-prop-2-ynoxyanilino)pyrimidin-4-yl]oxyphenyl]prop-2-enamide;(E)-1-[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]but-2-en-1-one;N-[3-[[5-methyl-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide (CID 160627107) is N-[4-[(2-anilino-5-cyanopyrimidin-4-yl)amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[(2-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[5-fluoro-2-(3-prop-2-ynoxyanilino)pyrimidin-4-yl]oxyphenyl]prop-2-enamide;(E)-1-[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]but-2-en-1-one;N-[3-[[5-methyl-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

What is the SMILES notation for N-[4-[(2-anilino-5-cyanopyrimidin-4-yl)amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[(2-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[5-fluoro-2-(3-prop-2-ynoxyanilino)pyrimidin-4-yl]oxyphenyl]prop-2-enamide;(E)-1-[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]but-2-en-1-one;N-[3-[[5-methyl-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

The canonical SMILES for N-[4-[(2-anilino-5-cyanopyrimidin-4-yl)amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[(2-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[5-fluoro-2-(3-prop-2-ynoxyanilino)pyrimidin-4-yl]oxyphenyl]prop-2-enamide;(E)-1-[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]but-2-en-1-one;N-[3-[[5-methyl-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide is C#CCOc1cccc(Nc2ncc(F)c(Oc3cccc(NC(=O)C=C)c3)n2)c1.C/C=C/C(=O)c1cccc(Nc2nc(Nc3cccc(OC)c3)ncc2C(F)(F)F)c1.C=CC(=O)Nc1ccc(Nc2nc(Nc3ccccc3)ncc2C#N)cc1.C=CC(=O)Nc1cccc(Nc2nc(Nc3cccc(OC(F)(F)F)c3)ncc2C)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccnc(OC)c3)ncc2F)c1.

What is the InChIKey of N-[4-[(2-anilino-5-cyanopyrimidin-4-yl)amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[(2-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[5-fluoro-2-(3-prop-2-ynoxyanilino)pyrimidin-4-yl]oxyphenyl]prop-2-enamide;(E)-1-[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]but-2-en-1-one;N-[3-[[5-methyl-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

The InChIKey is RHLIWWGTCULIQC-IMNYFHCPSA-N. The full InChI is InChI=1S/C22H19F3N4O2.C22H17FN4O3.C21H18F3N5O2.C20H16N6O.C19H17FN6O2/c1-3-6-19(30)14-7-4-8-15(11-14)27-20-18(22(23,24)25)13-26-21(29-20)28-16-9-5-10-17(12-16)31-2;1-3-11-29-17-9-5-8-16(12-17)26-22-24-14-19(23)21(27-22)30-18-10-6-7-15(13-18)25-20(28)4-2;1-3-18(30)26-14-6-4-7-15(10-14)27-19-13(2)12-25-20(29-19)28-16-8-5-9-17(11-16)31-21(22,23)24;1-2-18(27)23-16-8-10-17(11-9-16)24-19-14(12-21)13-22-20(26-19)25-15-6-4-3-5-7-15;1-3-16(27)23-12-5-4-6-13(9-12)24-18-15(20)11-22-19(26-18)25-14-7-8-21-17(10-14)28-2/h3-13H,1-2H3,(H2,26,27,28,29);1,4-10,12-14H,2,11H2,(H,25,28)(H,24,26,27);3-12H,1H2,2H3,(H,26,30)(H2,25,27,28,29);2-11,13H,1H2,(H,23,27)(H2,22,24,25,26);3-11H,1H2,2H3,(H,23,27)(H2,21,22,24,25,26)/b6-3+;;;;.

What are the key properties of N-[4-[(2-anilino-5-cyanopyrimidin-4-yl)amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[(2-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[5-fluoro-2-(3-prop-2-ynoxyanilino)pyrimidin-4-yl]oxyphenyl]prop-2-enamide;(E)-1-[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]but-2-en-1-one;N-[3-[[5-methyl-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

N-[4-[(2-anilino-5-cyanopyrimidin-4-yl)amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[(2-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[5-fluoro-2-(3-prop-2-ynoxyanilino)pyrimidin-4-yl]oxyphenyl]prop-2-enamide;(E)-1-[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]but-2-en-1-one;N-[3-[[5-methyl-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide has a molecular weight of 1998.99 g/mol, XLogP of 22.92, 35 rotatable bonds, 13 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(2-anilino-5-cyanopyrimidin-4-yl)amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[(2-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[5-fluoro-2-(3-prop-2-ynoxyanilino)pyrimidin-4-yl]oxyphenyl]prop-2-enamide;(E)-1-[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]but-2-en-1-one;N-[3-[[5-methyl-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 160627107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).