1-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-4-(trifluoromethoxy)anilino]prop-2-en-1-ol

C28H32F3N7O2 — CID 145057998

About 1-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-4-(trifluoromethoxy)anilino]prop-2-en-1-ol

1-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-4-(trifluoromethoxy)anilino]prop-2-en-1-ol (PubChem CID 145057998) has the molecular formula C28H32F3N7O2 and a molecular weight of 555.61 g/mol. Its IUPAC name is 1-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-4-(trifluoromethoxy)anilino]prop-2-en-1-ol.

Molecular Properties

• Compound Name: 1-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-4-(trifluoromethoxy)anilino]prop-2-en-1-ol
• PubChem CID: 145057998
• Molecular Formula: C28H32F3N7O2
• Molecular Weight: 555.61 g/mol
• Exact Mass: 555.26
• IUPAC Name: 1-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-4-(trifluoromethoxy)anilino]prop-2-en-1-ol
• SMILES: C=CC(O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC(F)(F)F)cc1N(C)CCN(C)C
• InChI: InChI=1S/C28H32F3N7O2/c1-6-26(39)33-21-15-22(25(40-28(29,30)31)16-24(21)37(4)14-13-36(2)3)35-27-32-12-11-20(34-27)19-17-38(5)23-10-8-7-9-18(19)23/h6-12,15-17,26,33,39H,1,13-14H2,2-5H3,(H,32,34,35)
• InChIKey: AYDHCYHREWSLBC-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 90.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.61
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-4-(trifluoromethoxy)anilino]prop-2-en-1-ol?

The IUPAC name of 1-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-4-(trifluoromethoxy)anilino]prop-2-en-1-ol (CID 145057998) is 1-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-4-(trifluoromethoxy)anilino]prop-2-en-1-ol.

What is the SMILES notation for 1-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-4-(trifluoromethoxy)anilino]prop-2-en-1-ol?

The canonical SMILES for 1-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-4-(trifluoromethoxy)anilino]prop-2-en-1-ol is C=CC(O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC(F)(F)F)cc1N(C)CCN(C)C.

What is the InChIKey of 1-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-4-(trifluoromethoxy)anilino]prop-2-en-1-ol?

The InChIKey is AYDHCYHREWSLBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F3N7O2/c1-6-26(39)33-21-15-22(25(40-28(29,30)31)16-24(21)37(4)14-13-36(2)3)35-27-32-12-11-20(34-27)19-17-38(5)23-10-8-7-9-18(19)23/h6-12,15-17,26,33,39H,1,13-14H2,2-5H3,(H,32,34,35).

What are the key properties of 1-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-4-(trifluoromethoxy)anilino]prop-2-en-1-ol?

1-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-4-(trifluoromethoxy)anilino]prop-2-en-1-ol has a molecular weight of 555.61 g/mol, XLogP of 5.19, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-4-(trifluoromethoxy)anilino]prop-2-en-1-ol is sourced from PubChem (CID 145057998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).