12-[amino(methyl)amino]-8-(2,4-difluorophenyl)-4-(4-prop-2-enoylpiperazin-1-yl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one;ethenamine

C28H30F5N7O2S — CID 156797559

About 12-[amino(methyl)amino]-8-(2,4-difluorophenyl)-4-(4-prop-2-enoylpiperazin-1-yl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one;ethenamine

12-[amino(methyl)amino]-8-(2,4-difluorophenyl)-4-(4-prop-2-enoylpiperazin-1-yl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one;ethenamine (PubChem CID 156797559) has the molecular formula C28H30F5N7O2S and a molecular weight of 623.65 g/mol. Its IUPAC name is 12-[amino(methyl)amino]-8-(2,4-difluorophenyl)-4-(4-prop-2-enoylpiperazin-1-yl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one;ethenamine.

Molecular Properties

• Compound Name: 12-[amino(methyl)amino]-8-(2,4-difluorophenyl)-4-(4-prop-2-enoylpiperazin-1-yl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one;ethenamine
• PubChem CID: 156797559
• Molecular Formula: C28H30F5N7O2S
• Molecular Weight: 623.65 g/mol
• Exact Mass: 623.21
• IUPAC Name: 12-[amino(methyl)amino]-8-(2,4-difluorophenyl)-4-(4-prop-2-enoylpiperazin-1-yl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one;ethenamine
• SMILES: C=CC(=O)N1CCN(c2nc(=O)n3c4c(c(-c5ccc(F)cc5F)c(C(F)(F)F)cc24)SCC(N(C)N)C3)CC1.C=CN
• InChI: InChI=1S/C26H25F5N6O2S.C2H5N/c1-3-20(38)35-6-8-36(9-7-35)24-17-11-18(26(29,30)31)21(16-5-4-14(27)10-19(16)28)23-22(17)37(25(39)33-24)12-15(13-40-23)34(2)32;1-2-3/h3-5,10-11,15H,1,6-9,12-13,32H2,2H3;2H,1,3H2
• InChIKey: FGFRMEXGZBWCJA-UHFFFAOYSA-N
• XLogP: 3.56
• TPSA: 113.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	623.65
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 12-[amino(methyl)amino]-8-(2,4-difluorophenyl)-4-(4-prop-2-enoylpiperazin-1-yl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one;ethenamine?

The IUPAC name of 12-[amino(methyl)amino]-8-(2,4-difluorophenyl)-4-(4-prop-2-enoylpiperazin-1-yl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one;ethenamine (CID 156797559) is 12-[amino(methyl)amino]-8-(2,4-difluorophenyl)-4-(4-prop-2-enoylpiperazin-1-yl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one;ethenamine.

What is the SMILES notation for 12-[amino(methyl)amino]-8-(2,4-difluorophenyl)-4-(4-prop-2-enoylpiperazin-1-yl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one;ethenamine?

The canonical SMILES for 12-[amino(methyl)amino]-8-(2,4-difluorophenyl)-4-(4-prop-2-enoylpiperazin-1-yl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one;ethenamine is C=CC(=O)N1CCN(c2nc(=O)n3c4c(c(-c5ccc(F)cc5F)c(C(F)(F)F)cc24)SCC(N(C)N)C3)CC1.C=CN.

What is the InChIKey of 12-[amino(methyl)amino]-8-(2,4-difluorophenyl)-4-(4-prop-2-enoylpiperazin-1-yl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one;ethenamine?

The InChIKey is FGFRMEXGZBWCJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F5N6O2S.C2H5N/c1-3-20(38)35-6-8-36(9-7-35)24-17-11-18(26(29,30)31)21(16-5-4-14(27)10-19(16)28)23-22(17)37(25(39)33-24)12-15(13-40-23)34(2)32;1-2-3/h3-5,10-11,15H,1,6-9,12-13,32H2,2H3;2H,1,3H2.

What are the key properties of 12-[amino(methyl)amino]-8-(2,4-difluorophenyl)-4-(4-prop-2-enoylpiperazin-1-yl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one;ethenamine?

12-[amino(methyl)amino]-8-(2,4-difluorophenyl)-4-(4-prop-2-enoylpiperazin-1-yl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one;ethenamine has a molecular weight of 623.65 g/mol, XLogP of 3.56, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[amino(methyl)amino]-8-(2,4-difluorophenyl)-4-(4-prop-2-enoylpiperazin-1-yl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one;ethenamine is sourced from PubChem (CID 156797559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).