N-[5-[[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-(trifluoromethoxy)phenyl]prop-2-enamide;N-[5-[[4-(7-chloro-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-(trifluoromethoxy)phenyl]prop-2-enamide;N-[5-[[4-(7-cyano-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-(trifluoromethoxy)phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(7-ethynyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidin-2-yl]amino]-4-(trifluoromethoxy)phenyl]prop-2-enamide

C123H126ClF12N29O8 — CID 159745478

About N-[5-[[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-(trifluoromethoxy)phenyl]prop-2-enamide;N-[5-[[4-(7-chloro-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-(trifluoromethoxy)phenyl]prop-2-enamide;N-[5-[[4-(7-cyano-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-(trifluoromethoxy)phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(7-ethynyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidin-2-yl]amino]-4-(trifluoromethoxy)phenyl]prop-2-enamide

N-[5-[[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-(trifluoromethoxy)phenyl]prop-2-enamide;N-[5-[[4-(7-chloro-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-(trifluoromethoxy)phenyl]prop-2-enamide;N-[5-[[4-(7-cyano-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-(trifluoromethoxy)phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(7-ethynyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidin-2-yl]amino]-4-(trifluoromethoxy)phenyl]prop-2-enamide (PubChem CID 159745478) has the molecular formula C123H126ClF12N29O8 and a molecular weight of 2401.98 g/mol. Its IUPAC name is N-[5-[[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-(trifluoromethoxy)phenyl]prop-2-enamide;N-[5-[[4-(7-chloro-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-(trifluoromethoxy)phenyl]prop-2-enamide;N-[5-[[4-(7-cyano-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-(trifluoromethoxy)phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(7-ethynyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidin-2-yl]amino]-4-(trifluoromethoxy)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-(trifluoromethoxy)phenyl]prop-2-enamide;N-[5-[[4-(7-chloro-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-(trifluoromethoxy)phenyl]prop-2-enamide;N-[5-[[4-(7-cyano-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-(trifluoromethoxy)phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(7-ethynyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidin-2-yl]amino]-4-(trifluoromethoxy)phenyl]prop-2-enamide
• PubChem CID: 159745478
• Molecular Formula: C123H126ClF12N29O8
• Molecular Weight: 2401.98 g/mol
• Exact Mass: 2399.98
• IUPAC Name: N-[5-[[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-(trifluoromethoxy)phenyl]prop-2-enamide;N-[5-[[4-(7-chloro-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-(trifluoromethoxy)phenyl]prop-2-enamide;N-[5-[[4-(7-cyano-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-(trifluoromethoxy)phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(7-ethynyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidin-2-yl]amino]-4-(trifluoromethoxy)phenyl]prop-2-enamide
• SMILES: C#Cc1ccc2c(-c3ccnc(Nc4cc(NC(=O)C=C)c(N(C)CCN(C)C)cc4OC(F)(F)F)n3)cn3c2c1CCC3.C=CC(=O)Nc1cc(Nc2nccc(-c3cn4c5c(c(C#N)ccc35)CCC4)n2)c(OC(F)(F)F)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2nccc(-c3cn4c5c(c(Cl)ccc35)CCC4)n2)c(OC(F)(F)F)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2nccc(-c3cn4c5c(cccc35)CCC4)n2)c(OC(F)(F)F)cc1N(C)CCN(C)C
• InChI: InChI=1S/C32H32F3N7O2.C31H31F3N8O2.C30H31ClF3N7O2.C30H32F3N7O2/c1-6-20-10-11-22-23(19-42-14-8-9-21(20)30(22)42)24-12-13-36-31(38-24)39-26-17-25(37-29(43)7-2)27(41(5)16-15-40(3)4)18-28(26)44-32(33,34)35;1-5-28(43)37-24-15-25(27(44-31(32,33)34)16-26(24)41(4)14-13-40(2)3)39-30-36-11-10-23(38-30)22-18-42-12-6-7-20-19(17-35)8-9-21(22)29(20)42;1-5-27(42)36-23-15-24(26(43-30(32,33)34)16-25(23)40(4)14-13-39(2)3)38-29-35-11-10-22(37-29)20-17-41-12-6-7-19-21(31)9-8-18(20)28(19)41;1-5-27(41)35-23-16-24(26(42-30(31,32)33)17-25(23)39(4)15-14-38(2)3)37-29-34-12-11-22(36-29)21-18-40-13-7-9-19-8-6-10-20(21)28(19)40/h1,7,10-13,17-19H,2,8-9,14-16H2,3-5H3,(H,37,43)(H,36,38,39);5,8-11,15-16,18H,1,6-7,12-14H2,2-4H3,(H,37,43)(H,36,38,39);5,8-11,15-17H,1,6-7,12-14H2,2-4H3,(H,36,42)(H,35,37,38);5-6,8,10-12,16-18H,1,7,9,13-15H2,2-4H3,(H,35,41)(H,34,36,37)
• InChIKey: NCZLBFCEXDBILY-UHFFFAOYSA-N
• XLogP: 23.74
• TPSA: 373.99 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 33
• Rotatable Bonds: 40
• Heavy Atoms: 173
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2401.98
LogP ≤ 5	23.74
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	33

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-[5-[[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-(trifluoromethoxy)phenyl]prop-2-enamide;N-[5-[[4-(7-chloro-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-(trifluoromethoxy)phenyl]prop-2-enamide;N-[5-[[4-(7-cyano-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-(trifluoromethoxy)phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(7-ethynyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidin-2-yl]amino]-4-(trifluoromethoxy)phenyl]prop-2-enamide?

The IUPAC name of N-[5-[[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-(trifluoromethoxy)phenyl]prop-2-enamide;N-[5-[[4-(7-chloro-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-(trifluoromethoxy)phenyl]prop-2-enamide;N-[5-[[4-(7-cyano-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-(trifluoromethoxy)phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(7-ethynyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidin-2-yl]amino]-4-(trifluoromethoxy)phenyl]prop-2-enamide (CID 159745478) is N-[5-[[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-(trifluoromethoxy)phenyl]prop-2-enamide;N-[5-[[4-(7-chloro-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-(trifluoromethoxy)phenyl]prop-2-enamide;N-[5-[[4-(7-cyano-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-(trifluoromethoxy)phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(7-ethynyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidin-2-yl]amino]-4-(trifluoromethoxy)phenyl]prop-2-enamide.

What is the SMILES notation for N-[5-[[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-(trifluoromethoxy)phenyl]prop-2-enamide;N-[5-[[4-(7-chloro-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-(trifluoromethoxy)phenyl]prop-2-enamide;N-[5-[[4-(7-cyano-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-(trifluoromethoxy)phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(7-ethynyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidin-2-yl]amino]-4-(trifluoromethoxy)phenyl]prop-2-enamide?

The canonical SMILES for N-[5-[[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-(trifluoromethoxy)phenyl]prop-2-enamide;N-[5-[[4-(7-chloro-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-(trifluoromethoxy)phenyl]prop-2-enamide;N-[5-[[4-(7-cyano-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-(trifluoromethoxy)phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(7-ethynyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidin-2-yl]amino]-4-(trifluoromethoxy)phenyl]prop-2-enamide is C#Cc1ccc2c(-c3ccnc(Nc4cc(NC(=O)C=C)c(N(C)CCN(C)C)cc4OC(F)(F)F)n3)cn3c2c1CCC3.C=CC(=O)Nc1cc(Nc2nccc(-c3cn4c5c(c(C#N)ccc35)CCC4)n2)c(OC(F)(F)F)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2nccc(-c3cn4c5c(c(Cl)ccc35)CCC4)n2)c(OC(F)(F)F)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2nccc(-c3cn4c5c(cccc35)CCC4)n2)c(OC(F)(F)F)cc1N(C)CCN(C)C.

What is the InChIKey of N-[5-[[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-(trifluoromethoxy)phenyl]prop-2-enamide;N-[5-[[4-(7-chloro-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-(trifluoromethoxy)phenyl]prop-2-enamide;N-[5-[[4-(7-cyano-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-(trifluoromethoxy)phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(7-ethynyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidin-2-yl]amino]-4-(trifluoromethoxy)phenyl]prop-2-enamide?

The InChIKey is NCZLBFCEXDBILY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F3N7O2.C31H31F3N8O2.C30H31ClF3N7O2.C30H32F3N7O2/c1-6-20-10-11-22-23(19-42-14-8-9-21(20)30(22)42)24-12-13-36-31(38-24)39-26-17-25(37-29(43)7-2)27(41(5)16-15-40(3)4)18-28(26)44-32(33,34)35;1-5-28(43)37-24-15-25(27(44-31(32,33)34)16-26(24)41(4)14-13-40(2)3)39-30-36-11-10-23(38-30)22-18-42-12-6-7-20-19(17-35)8-9-21(22)29(20)42;1-5-27(42)36-23-15-24(26(43-30(32,33)34)16-25(23)40(4)14-13-39(2)3)38-29-35-11-10-22(37-29)20-17-41-12-6-7-19-21(31)9-8-18(20)28(19)41;1-5-27(41)35-23-16-24(26(42-30(31,32)33)17-25(23)39(4)15-14-38(2)3)37-29-34-12-11-22(36-29)21-18-40-13-7-9-19-8-6-10-20(21)28(19)40/h1,7,10-13,17-19H,2,8-9,14-16H2,3-5H3,(H,37,43)(H,36,38,39);5,8-11,15-16,18H,1,6-7,12-14H2,2-4H3,(H,37,43)(H,36,38,39);5,8-11,15-17H,1,6-7,12-14H2,2-4H3,(H,36,42)(H,35,37,38);5-6,8,10-12,16-18H,1,7,9,13-15H2,2-4H3,(H,35,41)(H,34,36,37).

What are the key properties of N-[5-[[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-(trifluoromethoxy)phenyl]prop-2-enamide;N-[5-[[4-(7-chloro-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-(trifluoromethoxy)phenyl]prop-2-enamide;N-[5-[[4-(7-cyano-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-(trifluoromethoxy)phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(7-ethynyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidin-2-yl]amino]-4-(trifluoromethoxy)phenyl]prop-2-enamide?

N-[5-[[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-(trifluoromethoxy)phenyl]prop-2-enamide;N-[5-[[4-(7-chloro-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-(trifluoromethoxy)phenyl]prop-2-enamide;N-[5-[[4-(7-cyano-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-(trifluoromethoxy)phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(7-ethynyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidin-2-yl]amino]-4-(trifluoromethoxy)phenyl]prop-2-enamide has a molecular weight of 2401.98 g/mol, XLogP of 23.74, 40 rotatable bonds, 8 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-(trifluoromethoxy)phenyl]prop-2-enamide;N-[5-[[4-(7-chloro-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-(trifluoromethoxy)phenyl]prop-2-enamide;N-[5-[[4-(7-cyano-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-(trifluoromethoxy)phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(7-ethynyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidin-2-yl]amino]-4-(trifluoromethoxy)phenyl]prop-2-enamide is sourced from PubChem (CID 159745478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).