N-[5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[methyl-[2-(methylamino)ethyl]amino]-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]prop-2-enamide

C27H29F3N8O2 — CID 146405881

About N-[5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[methyl-[2-(methylamino)ethyl]amino]-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]prop-2-enamide

N-[5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[methyl-[2-(methylamino)ethyl]amino]-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]prop-2-enamide (PubChem CID 146405881) has the molecular formula C27H29F3N8O2 and a molecular weight of 554.58 g/mol. Its IUPAC name is N-[5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[methyl-[2-(methylamino)ethyl]amino]-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[methyl-[2-(methylamino)ethyl]amino]-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]prop-2-enamide
• PubChem CID: 146405881
• Molecular Formula: C27H29F3N8O2
• Molecular Weight: 554.58 g/mol
• Exact Mass: 554.24
• IUPAC Name: N-[5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[methyl-[2-(methylamino)ethyl]amino]-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OCC(F)(F)F)nc1N(C)CCNC
• InChI: InChI=1S/C27H29F3N8O2/c1-5-23(39)33-20-14-21(25(40-16-27(28,29)30)36-24(20)37(3)13-12-31-2)35-26-32-11-10-19(34-26)18-15-38(4)22-9-7-6-8-17(18)22/h5-11,14-15,31H,1,12-13,16H2,2-4H3,(H,33,39)(H,32,34,35)
• InChIKey: OYVNKZAYJFLKCX-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 109.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.58
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[methyl-[2-(methylamino)ethyl]amino]-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]prop-2-enamide?

The IUPAC name of N-[5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[methyl-[2-(methylamino)ethyl]amino]-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]prop-2-enamide (CID 146405881) is N-[5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[methyl-[2-(methylamino)ethyl]amino]-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]prop-2-enamide.

What is the SMILES notation for N-[5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[methyl-[2-(methylamino)ethyl]amino]-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]prop-2-enamide?

The canonical SMILES for N-[5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[methyl-[2-(methylamino)ethyl]amino]-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OCC(F)(F)F)nc1N(C)CCNC.

What is the InChIKey of N-[5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[methyl-[2-(methylamino)ethyl]amino]-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]prop-2-enamide?

The InChIKey is OYVNKZAYJFLKCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N8O2/c1-5-23(39)33-20-14-21(25(40-16-27(28,29)30)36-24(20)37(3)13-12-31-2)35-26-32-11-10-19(34-26)18-15-38(4)22-9-7-6-8-17(18)22/h5-11,14-15,31H,1,12-13,16H2,2-4H3,(H,33,39)(H,32,34,35).

What are the key properties of N-[5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[methyl-[2-(methylamino)ethyl]amino]-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]prop-2-enamide?

N-[5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[methyl-[2-(methylamino)ethyl]amino]-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]prop-2-enamide has a molecular weight of 554.58 g/mol, XLogP of 4.50, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[methyl-[2-(methylamino)ethyl]amino]-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]prop-2-enamide is sourced from PubChem (CID 146405881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).