(2Z)-N-[5-[[5-cyano-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-(trifluoromethoxy)phenyl]penta-2,4-dienamide

C31H31F3N8O2 — CID 167434872

About (2Z)-N-[5-[[5-cyano-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-(trifluoromethoxy)phenyl]penta-2,4-dienamide

(2Z)-N-[5-[[5-cyano-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-(trifluoromethoxy)phenyl]penta-2,4-dienamide (PubChem CID 167434872) has the molecular formula C31H31F3N8O2 and a molecular weight of 604.64 g/mol. Its IUPAC name is (2Z)-N-[5-[[5-cyano-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-(trifluoromethoxy)phenyl]penta-2,4-dienamide.

Molecular Properties

• Compound Name: (2Z)-N-[5-[[5-cyano-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-(trifluoromethoxy)phenyl]penta-2,4-dienamide
• PubChem CID: 167434872
• Molecular Formula: C31H31F3N8O2
• Molecular Weight: 604.64 g/mol
• Exact Mass: 604.25
• IUPAC Name: (2Z)-N-[5-[[5-cyano-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-(trifluoromethoxy)phenyl]penta-2,4-dienamide
• SMILES: C=C/C=C\C(=O)Nc1cc(Nc2ncc(C#N)c(-c3cn(C)c4ccccc34)n2)c(OC(F)(F)F)cc1N(C)CCN(C)C
• InChI: InChI=1S/C31H31F3N8O2/c1-6-7-12-28(43)37-23-15-24(27(44-31(32,33)34)16-26(23)41(4)14-13-40(2)3)38-30-36-18-20(17-35)29(39-30)22-19-42(5)25-11-9-8-10-21(22)25/h6-12,15-16,18-19H,1,13-14H2,2-5H3,(H,37,43)(H,36,38,39)/b12-7-
• InChIKey: JXMLBOOTPXLWNO-GHXNOFRVSA-N
• XLogP: 5.83
• TPSA: 111.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.64
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2Z)-N-[5-[[5-cyano-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-(trifluoromethoxy)phenyl]penta-2,4-dienamide?

The IUPAC name of (2Z)-N-[5-[[5-cyano-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-(trifluoromethoxy)phenyl]penta-2,4-dienamide (CID 167434872) is (2Z)-N-[5-[[5-cyano-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-(trifluoromethoxy)phenyl]penta-2,4-dienamide.

What is the SMILES notation for (2Z)-N-[5-[[5-cyano-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-(trifluoromethoxy)phenyl]penta-2,4-dienamide?

The canonical SMILES for (2Z)-N-[5-[[5-cyano-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-(trifluoromethoxy)phenyl]penta-2,4-dienamide is C=C/C=C\C(=O)Nc1cc(Nc2ncc(C#N)c(-c3cn(C)c4ccccc34)n2)c(OC(F)(F)F)cc1N(C)CCN(C)C.

What is the InChIKey of (2Z)-N-[5-[[5-cyano-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-(trifluoromethoxy)phenyl]penta-2,4-dienamide?

The InChIKey is JXMLBOOTPXLWNO-GHXNOFRVSA-N. The full InChI is InChI=1S/C31H31F3N8O2/c1-6-7-12-28(43)37-23-15-24(27(44-31(32,33)34)16-26(23)41(4)14-13-40(2)3)38-30-36-18-20(17-35)29(39-30)22-19-42(5)25-11-9-8-10-21(22)25/h6-12,15-16,18-19H,1,13-14H2,2-5H3,(H,37,43)(H,36,38,39)/b12-7-.

What are the key properties of (2Z)-N-[5-[[5-cyano-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-(trifluoromethoxy)phenyl]penta-2,4-dienamide?

(2Z)-N-[5-[[5-cyano-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-(trifluoromethoxy)phenyl]penta-2,4-dienamide has a molecular weight of 604.64 g/mol, XLogP of 5.83, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-N-[5-[[5-cyano-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-(trifluoromethoxy)phenyl]penta-2,4-dienamide is sourced from PubChem (CID 167434872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).