[4-[2-[[2-(diethylamino)-5-[2-phenylethyl-(2,2,2-trifluoro-1-hydroxyethyl)amino]pyrimidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] pyrrolidine-1-carboxylate

C36H47F3N6O5 — CID 143436040

About [4-[2-[[2-(diethylamino)-5-[2-phenylethyl-(2,2,2-trifluoro-1-hydroxyethyl)amino]pyrimidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] pyrrolidine-1-carboxylate

[4-[2-[[2-(diethylamino)-5-[2-phenylethyl-(2,2,2-trifluoro-1-hydroxyethyl)amino]pyrimidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] pyrrolidine-1-carboxylate (PubChem CID 143436040) has the molecular formula C36H47F3N6O5 and a molecular weight of 700.80 g/mol. Its IUPAC name is [4-[2-[[2-(diethylamino)-5-[2-phenylethyl-(2,2,2-trifluoro-1-hydroxyethyl)amino]pyrimidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: [4-[2-[[2-(diethylamino)-5-[2-phenylethyl-(2,2,2-trifluoro-1-hydroxyethyl)amino]pyrimidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] pyrrolidine-1-carboxylate
• PubChem CID: 143436040
• Molecular Formula: C36H47F3N6O5
• Molecular Weight: 700.80 g/mol
• Exact Mass: 700.36
• IUPAC Name: [4-[2-[[2-(diethylamino)-5-[2-phenylethyl-(2,2,2-trifluoro-1-hydroxyethyl)amino]pyrimidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] pyrrolidine-1-carboxylate
• SMILES: CCN(CC)c1ncc(N(CCc2ccccc2)C(O)C(F)(F)F)c(NC(Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)OC(C)(C)C)n1
• InChI: InChI=1S/C36H47F3N6O5/c1-6-43(7-2)33-40-24-29(45(32(47)36(37,38)39)22-19-25-13-9-8-10-14-25)30(42-33)41-28(31(46)50-35(3,4)5)23-26-15-17-27(18-16-26)49-34(48)44-20-11-12-21-44/h8-10,13-18,24,28,32,47H,6-7,11-12,19-23H2,1-5H3,(H,40,41,42)
• InChIKey: GUWDMFYCBRPQQY-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 120.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.80
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[2-[[2-(diethylamino)-5-[2-phenylethyl-(2,2,2-trifluoro-1-hydroxyethyl)amino]pyrimidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] pyrrolidine-1-carboxylate?

The IUPAC name of [4-[2-[[2-(diethylamino)-5-[2-phenylethyl-(2,2,2-trifluoro-1-hydroxyethyl)amino]pyrimidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] pyrrolidine-1-carboxylate (CID 143436040) is [4-[2-[[2-(diethylamino)-5-[2-phenylethyl-(2,2,2-trifluoro-1-hydroxyethyl)amino]pyrimidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] pyrrolidine-1-carboxylate.

What is the SMILES notation for [4-[2-[[2-(diethylamino)-5-[2-phenylethyl-(2,2,2-trifluoro-1-hydroxyethyl)amino]pyrimidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] pyrrolidine-1-carboxylate?

The canonical SMILES for [4-[2-[[2-(diethylamino)-5-[2-phenylethyl-(2,2,2-trifluoro-1-hydroxyethyl)amino]pyrimidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] pyrrolidine-1-carboxylate is CCN(CC)c1ncc(N(CCc2ccccc2)C(O)C(F)(F)F)c(NC(Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)OC(C)(C)C)n1.

What is the InChIKey of [4-[2-[[2-(diethylamino)-5-[2-phenylethyl-(2,2,2-trifluoro-1-hydroxyethyl)amino]pyrimidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] pyrrolidine-1-carboxylate?

The InChIKey is GUWDMFYCBRPQQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H47F3N6O5/c1-6-43(7-2)33-40-24-29(45(32(47)36(37,38)39)22-19-25-13-9-8-10-14-25)30(42-33)41-28(31(46)50-35(3,4)5)23-26-15-17-27(18-16-26)49-34(48)44-20-11-12-21-44/h8-10,13-18,24,28,32,47H,6-7,11-12,19-23H2,1-5H3,(H,40,41,42).

What are the key properties of [4-[2-[[2-(diethylamino)-5-[2-phenylethyl-(2,2,2-trifluoro-1-hydroxyethyl)amino]pyrimidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] pyrrolidine-1-carboxylate?

[4-[2-[[2-(diethylamino)-5-[2-phenylethyl-(2,2,2-trifluoro-1-hydroxyethyl)amino]pyrimidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] pyrrolidine-1-carboxylate has a molecular weight of 700.80 g/mol, XLogP of 6.21, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[[2-(diethylamino)-5-[2-phenylethyl-(2,2,2-trifluoro-1-hydroxyethyl)amino]pyrimidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] pyrrolidine-1-carboxylate is sourced from PubChem (CID 143436040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).