N-[2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]phenyl]prop-2-enamide

C31H31F3N10O4 — CID 90333368

About N-[2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]phenyl]prop-2-enamide

N-[2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]phenyl]prop-2-enamide (PubChem CID 90333368) has the molecular formula C31H31F3N10O4 and a molecular weight of 664.65 g/mol. Its IUPAC name is N-[2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]phenyl]prop-2-enamide
• PubChem CID: 90333368
• Molecular Formula: C31H31F3N10O4
• Molecular Weight: 664.65 g/mol
• Exact Mass: 664.25
• IUPAC Name: N-[2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(OCC(=O)N2CCN(c3ncccn3)CC2)ccc1Nc1nc(Nc2cc(OC)ncc2C)ncc1C(F)(F)F
• InChI: InChI=1S/C31H31F3N10O4/c1-4-25(45)39-24-14-20(48-18-27(46)43-10-12-44(13-11-43)30-35-8-5-9-36-30)6-7-22(24)40-28-21(31(32,33)34)17-38-29(42-28)41-23-15-26(47-3)37-16-19(23)2/h4-9,14-17H,1,10-13,18H2,2-3H3,(H,39,45)(H2,37,38,40,41,42)
• InChIKey: JBICADUNPOOXGG-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 159.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.65
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]phenyl]prop-2-enamide?

The IUPAC name of N-[2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]phenyl]prop-2-enamide (CID 90333368) is N-[2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]phenyl]prop-2-enamide.

What is the SMILES notation for N-[2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]phenyl]prop-2-enamide?

The canonical SMILES for N-[2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(OCC(=O)N2CCN(c3ncccn3)CC2)ccc1Nc1nc(Nc2cc(OC)ncc2C)ncc1C(F)(F)F.

What is the InChIKey of N-[2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]phenyl]prop-2-enamide?

The InChIKey is JBICADUNPOOXGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F3N10O4/c1-4-25(45)39-24-14-20(48-18-27(46)43-10-12-44(13-11-43)30-35-8-5-9-36-30)6-7-22(24)40-28-21(31(32,33)34)17-38-29(42-28)41-23-15-26(47-3)37-16-19(23)2/h4-9,14-17H,1,10-13,18H2,2-3H3,(H,39,45)(H2,37,38,40,41,42).

What are the key properties of N-[2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]phenyl]prop-2-enamide?

N-[2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]phenyl]prop-2-enamide has a molecular weight of 664.65 g/mol, XLogP of 4.34, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]phenyl]prop-2-enamide is sourced from PubChem (CID 90333368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).