N-methyl-8-[2-[[6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyrimidin-4-yl]amino]ethyl]quinoline-4-carboxamide

C23H20F3N7O2 — CID 134289217

About N-methyl-8-[2-[[6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyrimidin-4-yl]amino]ethyl]quinoline-4-carboxamide

N-methyl-8-[2-[[6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyrimidin-4-yl]amino]ethyl]quinoline-4-carboxamide (PubChem CID 134289217) has the molecular formula C23H20F3N7O2 and a molecular weight of 483.45 g/mol. Its IUPAC name is N-methyl-8-[2-[[6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyrimidin-4-yl]amino]ethyl]quinoline-4-carboxamide.

Molecular Properties

• Compound Name: N-methyl-8-[2-[[6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyrimidin-4-yl]amino]ethyl]quinoline-4-carboxamide
• PubChem CID: 134289217
• Molecular Formula: C23H20F3N7O2
• Molecular Weight: 483.45 g/mol
• Exact Mass: 483.16
• IUPAC Name: N-methyl-8-[2-[[6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyrimidin-4-yl]amino]ethyl]quinoline-4-carboxamide
• SMILES: CNC(=O)c1ccnc2c(CCNc3cc(-c4cnc(OCC(F)(F)F)nc4)ncn3)cccc12
• InChI: InChI=1S/C23H20F3N7O2/c1-27-21(34)17-6-8-29-20-14(3-2-4-16(17)20)5-7-28-19-9-18(32-13-33-19)15-10-30-22(31-11-15)35-12-23(24,25)26/h2-4,6,8-11,13H,5,7,12H2,1H3,(H,27,34)(H,28,32,33)
• InChIKey: MULOMVOOMKXFPK-UHFFFAOYSA-N
• XLogP: 3.44
• TPSA: 114.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.45
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-methyl-8-[2-[[6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyrimidin-4-yl]amino]ethyl]quinoline-4-carboxamide?

The IUPAC name of N-methyl-8-[2-[[6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyrimidin-4-yl]amino]ethyl]quinoline-4-carboxamide (CID 134289217) is N-methyl-8-[2-[[6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyrimidin-4-yl]amino]ethyl]quinoline-4-carboxamide.

What is the SMILES notation for N-methyl-8-[2-[[6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyrimidin-4-yl]amino]ethyl]quinoline-4-carboxamide?

The canonical SMILES for N-methyl-8-[2-[[6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyrimidin-4-yl]amino]ethyl]quinoline-4-carboxamide is CNC(=O)c1ccnc2c(CCNc3cc(-c4cnc(OCC(F)(F)F)nc4)ncn3)cccc12.

What is the InChIKey of N-methyl-8-[2-[[6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyrimidin-4-yl]amino]ethyl]quinoline-4-carboxamide?

The InChIKey is MULOMVOOMKXFPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N7O2/c1-27-21(34)17-6-8-29-20-14(3-2-4-16(17)20)5-7-28-19-9-18(32-13-33-19)15-10-30-22(31-11-15)35-12-23(24,25)26/h2-4,6,8-11,13H,5,7,12H2,1H3,(H,27,34)(H,28,32,33).

What are the key properties of N-methyl-8-[2-[[6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyrimidin-4-yl]amino]ethyl]quinoline-4-carboxamide?

N-methyl-8-[2-[[6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyrimidin-4-yl]amino]ethyl]quinoline-4-carboxamide has a molecular weight of 483.45 g/mol, XLogP of 3.44, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-8-[2-[[6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyrimidin-4-yl]amino]ethyl]quinoline-4-carboxamide is sourced from PubChem (CID 134289217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).