N-[5-[[4-(3-cyanoanilino)pyrimidin-2-yl]amino]-4-(difluoromethoxy)-2-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-enamide;N-[5-[[4-(3-cyclopropylanilino)pyrimidin-2-yl]amino]-4-(difluoromethoxy)-2-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-enamide;N-[5-[[4-(3,5-difluoroanilino)pyrimidin-2-yl]amino]-4-(difluoromethoxy)-2-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-enamide;N-[4-(difluoromethoxy)-2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(3-dimethylphosphorylanilino)pyrimidin-2-yl]amino]phenyl]prop-2-enamide

C106H122F10N29O9P — CID 160566043

About N-[5-[[4-(3-cyanoanilino)pyrimidin-2-yl]amino]-4-(difluoromethoxy)-2-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-enamide;N-[5-[[4-(3-cyclopropylanilino)pyrimidin-2-yl]amino]-4-(difluoromethoxy)-2-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-enamide;N-[5-[[4-(3,5-difluoroanilino)pyrimidin-2-yl]amino]-4-(difluoromethoxy)-2-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-enamide;N-[4-(difluoromethoxy)-2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(3-dimethylphosphorylanilino)pyrimidin-2-yl]amino]phenyl]prop-2-enamide

N-[5-[[4-(3-cyanoanilino)pyrimidin-2-yl]amino]-4-(difluoromethoxy)-2-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-enamide;N-[5-[[4-(3-cyclopropylanilino)pyrimidin-2-yl]amino]-4-(difluoromethoxy)-2-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-enamide;N-[5-[[4-(3,5-difluoroanilino)pyrimidin-2-yl]amino]-4-(difluoromethoxy)-2-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-enamide;N-[4-(difluoromethoxy)-2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(3-dimethylphosphorylanilino)pyrimidin-2-yl]amino]phenyl]prop-2-enamide (PubChem CID 160566043) has the molecular formula C106H122F10N29O9P and a molecular weight of 2167.29 g/mol. Its IUPAC name is N-[5-[[4-(3-cyanoanilino)pyrimidin-2-yl]amino]-4-(difluoromethoxy)-2-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-enamide;N-[5-[[4-(3-cyclopropylanilino)pyrimidin-2-yl]amino]-4-(difluoromethoxy)-2-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-enamide;N-[5-[[4-(3,5-difluoroanilino)pyrimidin-2-yl]amino]-4-(difluoromethoxy)-2-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-enamide;N-[4-(difluoromethoxy)-2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(3-dimethylphosphorylanilino)pyrimidin-2-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[[4-(3-cyanoanilino)pyrimidin-2-yl]amino]-4-(difluoromethoxy)-2-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-enamide;N-[5-[[4-(3-cyclopropylanilino)pyrimidin-2-yl]amino]-4-(difluoromethoxy)-2-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-enamide;N-[5-[[4-(3,5-difluoroanilino)pyrimidin-2-yl]amino]-4-(difluoromethoxy)-2-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-enamide;N-[4-(difluoromethoxy)-2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(3-dimethylphosphorylanilino)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
• PubChem CID: 160566043
• Molecular Formula: C106H122F10N29O9P
• Molecular Weight: 2167.29 g/mol
• Exact Mass: 2165.96
• IUPAC Name: N-[5-[[4-(3-cyanoanilino)pyrimidin-2-yl]amino]-4-(difluoromethoxy)-2-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-enamide;N-[5-[[4-(3-cyclopropylanilino)pyrimidin-2-yl]amino]-4-(difluoromethoxy)-2-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-enamide;N-[5-[[4-(3,5-difluoroanilino)pyrimidin-2-yl]amino]-4-(difluoromethoxy)-2-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-enamide;N-[4-(difluoromethoxy)-2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(3-dimethylphosphorylanilino)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2nccc(Nc3cc(F)cc(F)c3)n2)c(OC(F)F)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2nccc(Nc3cccc(C#N)c3)n2)c(OC(F)F)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2nccc(Nc3cccc(C4CC4)c3)n2)c(OC(F)F)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2nccc(Nc3cccc(P(C)(C)=O)c3)n2)c(OC(F)F)cc1N(C)CCN(C)C
• InChI: InChI=1S/C28H33F2N7O2.C27H34F2N7O3P.C26H28F2N8O2.C25H27F4N7O2/c1-5-26(38)33-21-16-22(24(39-27(29)30)17-23(21)37(4)14-13-36(2)3)34-28-31-12-11-25(35-28)32-20-8-6-7-19(15-20)18-9-10-18;1-7-25(37)32-20-16-21(23(39-26(28)29)17-22(20)36(4)14-13-35(2)3)33-27-30-12-11-24(34-27)31-18-9-8-10-19(15-18)40(5,6)38;1-5-24(37)32-19-14-20(22(38-25(27)28)15-21(19)36(4)12-11-35(2)3)33-26-30-10-9-23(34-26)31-18-8-6-7-17(13-18)16-29;1-5-23(37)32-18-13-19(21(38-24(28)29)14-20(18)36(4)9-8-35(2)3)33-25-30-7-6-22(34-25)31-17-11-15(26)10-16(27)12-17/h5-8,11-12,15-18,27H,1,9-10,13-14H2,2-4H3,(H,33,38)(H2,31,32,34,35);7-12,15-17,26H,1,13-14H2,2-6H3,(H,32,37)(H2,30,31,33,34);5-10,13-15,25H,1,11-12H2,2-4H3,(H,32,37)(H2,30,31,33,34);5-7,10-14,24H,1,8-9H2,2-4H3,(H,32,37)(H2,30,31,33,34)
• InChIKey: QZXXPYMCBTZXPO-UHFFFAOYSA-N
• XLogP: 20.03
• TPSA: 419.46 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 34
• Rotatable Bonds: 50
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2167.29
LogP ≤ 5	20.03
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[[4-(3-cyanoanilino)pyrimidin-2-yl]amino]-4-(difluoromethoxy)-2-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-enamide;N-[5-[[4-(3-cyclopropylanilino)pyrimidin-2-yl]amino]-4-(difluoromethoxy)-2-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-enamide;N-[5-[[4-(3,5-difluoroanilino)pyrimidin-2-yl]amino]-4-(difluoromethoxy)-2-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-enamide;N-[4-(difluoromethoxy)-2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(3-dimethylphosphorylanilino)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?

The IUPAC name of N-[5-[[4-(3-cyanoanilino)pyrimidin-2-yl]amino]-4-(difluoromethoxy)-2-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-enamide;N-[5-[[4-(3-cyclopropylanilino)pyrimidin-2-yl]amino]-4-(difluoromethoxy)-2-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-enamide;N-[5-[[4-(3,5-difluoroanilino)pyrimidin-2-yl]amino]-4-(difluoromethoxy)-2-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-enamide;N-[4-(difluoromethoxy)-2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(3-dimethylphosphorylanilino)pyrimidin-2-yl]amino]phenyl]prop-2-enamide (CID 160566043) is N-[5-[[4-(3-cyanoanilino)pyrimidin-2-yl]amino]-4-(difluoromethoxy)-2-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-enamide;N-[5-[[4-(3-cyclopropylanilino)pyrimidin-2-yl]amino]-4-(difluoromethoxy)-2-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-enamide;N-[5-[[4-(3,5-difluoroanilino)pyrimidin-2-yl]amino]-4-(difluoromethoxy)-2-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-enamide;N-[4-(difluoromethoxy)-2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(3-dimethylphosphorylanilino)pyrimidin-2-yl]amino]phenyl]prop-2-enamide.

What is the SMILES notation for N-[5-[[4-(3-cyanoanilino)pyrimidin-2-yl]amino]-4-(difluoromethoxy)-2-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-enamide;N-[5-[[4-(3-cyclopropylanilino)pyrimidin-2-yl]amino]-4-(difluoromethoxy)-2-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-enamide;N-[5-[[4-(3,5-difluoroanilino)pyrimidin-2-yl]amino]-4-(difluoromethoxy)-2-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-enamide;N-[4-(difluoromethoxy)-2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(3-dimethylphosphorylanilino)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?

The canonical SMILES for N-[5-[[4-(3-cyanoanilino)pyrimidin-2-yl]amino]-4-(difluoromethoxy)-2-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-enamide;N-[5-[[4-(3-cyclopropylanilino)pyrimidin-2-yl]amino]-4-(difluoromethoxy)-2-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-enamide;N-[5-[[4-(3,5-difluoroanilino)pyrimidin-2-yl]amino]-4-(difluoromethoxy)-2-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-enamide;N-[4-(difluoromethoxy)-2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(3-dimethylphosphorylanilino)pyrimidin-2-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nccc(Nc3cc(F)cc(F)c3)n2)c(OC(F)F)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2nccc(Nc3cccc(C#N)c3)n2)c(OC(F)F)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2nccc(Nc3cccc(C4CC4)c3)n2)c(OC(F)F)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2nccc(Nc3cccc(P(C)(C)=O)c3)n2)c(OC(F)F)cc1N(C)CCN(C)C.

What is the InChIKey of N-[5-[[4-(3-cyanoanilino)pyrimidin-2-yl]amino]-4-(difluoromethoxy)-2-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-enamide;N-[5-[[4-(3-cyclopropylanilino)pyrimidin-2-yl]amino]-4-(difluoromethoxy)-2-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-enamide;N-[5-[[4-(3,5-difluoroanilino)pyrimidin-2-yl]amino]-4-(difluoromethoxy)-2-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-enamide;N-[4-(difluoromethoxy)-2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(3-dimethylphosphorylanilino)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?

The InChIKey is QZXXPYMCBTZXPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F2N7O2.C27H34F2N7O3P.C26H28F2N8O2.C25H27F4N7O2/c1-5-26(38)33-21-16-22(24(39-27(29)30)17-23(21)37(4)14-13-36(2)3)34-28-31-12-11-25(35-28)32-20-8-6-7-19(15-20)18-9-10-18;1-7-25(37)32-20-16-21(23(39-26(28)29)17-22(20)36(4)14-13-35(2)3)33-27-30-12-11-24(34-27)31-18-9-8-10-19(15-18)40(5,6)38;1-5-24(37)32-19-14-20(22(38-25(27)28)15-21(19)36(4)12-11-35(2)3)33-26-30-10-9-23(34-26)31-18-8-6-7-17(13-18)16-29;1-5-23(37)32-18-13-19(21(38-24(28)29)14-20(18)36(4)9-8-35(2)3)33-25-30-7-6-22(34-25)31-17-11-15(26)10-16(27)12-17/h5-8,11-12,15-18,27H,1,9-10,13-14H2,2-4H3,(H,33,38)(H2,31,32,34,35);7-12,15-17,26H,1,13-14H2,2-6H3,(H,32,37)(H2,30,31,33,34);5-10,13-15,25H,1,11-12H2,2-4H3,(H,32,37)(H2,30,31,33,34);5-7,10-14,24H,1,8-9H2,2-4H3,(H,32,37)(H2,30,31,33,34).

What are the key properties of N-[5-[[4-(3-cyanoanilino)pyrimidin-2-yl]amino]-4-(difluoromethoxy)-2-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-enamide;N-[5-[[4-(3-cyclopropylanilino)pyrimidin-2-yl]amino]-4-(difluoromethoxy)-2-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-enamide;N-[5-[[4-(3,5-difluoroanilino)pyrimidin-2-yl]amino]-4-(difluoromethoxy)-2-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-enamide;N-[4-(difluoromethoxy)-2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(3-dimethylphosphorylanilino)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?

N-[5-[[4-(3-cyanoanilino)pyrimidin-2-yl]amino]-4-(difluoromethoxy)-2-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-enamide;N-[5-[[4-(3-cyclopropylanilino)pyrimidin-2-yl]amino]-4-(difluoromethoxy)-2-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-enamide;N-[5-[[4-(3,5-difluoroanilino)pyrimidin-2-yl]amino]-4-(difluoromethoxy)-2-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-enamide;N-[4-(difluoromethoxy)-2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(3-dimethylphosphorylanilino)pyrimidin-2-yl]amino]phenyl]prop-2-enamide has a molecular weight of 2167.29 g/mol, XLogP of 20.03, 50 rotatable bonds, 12 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[4-(3-cyanoanilino)pyrimidin-2-yl]amino]-4-(difluoromethoxy)-2-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-enamide;N-[5-[[4-(3-cyclopropylanilino)pyrimidin-2-yl]amino]-4-(difluoromethoxy)-2-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-enamide;N-[5-[[4-(3,5-difluoroanilino)pyrimidin-2-yl]amino]-4-(difluoromethoxy)-2-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-enamide;N-[4-(difluoromethoxy)-2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(3-dimethylphosphorylanilino)pyrimidin-2-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 160566043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).