ethyl 2-[4-[2-amino-6-[2,2,2-trifluoro-1-[4-(3-fluorophenyl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate

C35H34F4N4O5 — CID 71274584

About ethyl 2-[4-[2-amino-6-[2,2,2-trifluoro-1-[4-(3-fluorophenyl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate

ethyl 2-[4-[2-amino-6-[2,2,2-trifluoro-1-[4-(3-fluorophenyl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate (PubChem CID 71274584) has the molecular formula C35H34F4N4O5 and a molecular weight of 666.67 g/mol. Its IUPAC name is ethyl 2-[4-[2-amino-6-[2,2,2-trifluoro-1-[4-(3-fluorophenyl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[4-[2-amino-6-[2,2,2-trifluoro-1-[4-(3-fluorophenyl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
• PubChem CID: 71274584
• Molecular Formula: C35H34F4N4O5
• Molecular Weight: 666.67 g/mol
• Exact Mass: 666.25
• IUPAC Name: ethyl 2-[4-[2-amino-6-[2,2,2-trifluoro-1-[4-(3-fluorophenyl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
• SMILES: CCOC(=O)C1(NC(=O)OC(C)(C)C)CC1c1ccc(-c2cc(OC(c3ccc(-c4cccc(F)c4)cc3)C(F)(F)F)nc(N)n2)cc1
• InChI: InChI=1S/C35H34F4N4O5/c1-5-46-30(44)34(43-32(45)48-33(2,3)4)19-26(34)21-11-13-22(14-12-21)27-18-28(42-31(40)41-27)47-29(35(37,38)39)23-15-9-20(10-16-23)24-7-6-8-25(36)17-24/h6-18,26,29H,5,19H2,1-4H3,(H,43,45)(H2,40,41,42)
• InChIKey: PXWCFACMRHNHSC-UHFFFAOYSA-N
• XLogP: 7.53
• TPSA: 125.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.67
LogP ≤ 5	7.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[2-amino-6-[2,2,2-trifluoro-1-[4-(3-fluorophenyl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate?

The IUPAC name of ethyl 2-[4-[2-amino-6-[2,2,2-trifluoro-1-[4-(3-fluorophenyl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate (CID 71274584) is ethyl 2-[4-[2-amino-6-[2,2,2-trifluoro-1-[4-(3-fluorophenyl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate.

What is the SMILES notation for ethyl 2-[4-[2-amino-6-[2,2,2-trifluoro-1-[4-(3-fluorophenyl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate?

The canonical SMILES for ethyl 2-[4-[2-amino-6-[2,2,2-trifluoro-1-[4-(3-fluorophenyl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate is CCOC(=O)C1(NC(=O)OC(C)(C)C)CC1c1ccc(-c2cc(OC(c3ccc(-c4cccc(F)c4)cc3)C(F)(F)F)nc(N)n2)cc1.

What is the InChIKey of ethyl 2-[4-[2-amino-6-[2,2,2-trifluoro-1-[4-(3-fluorophenyl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate?

The InChIKey is PXWCFACMRHNHSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34F4N4O5/c1-5-46-30(44)34(43-32(45)48-33(2,3)4)19-26(34)21-11-13-22(14-12-21)27-18-28(42-31(40)41-27)47-29(35(37,38)39)23-15-9-20(10-16-23)24-7-6-8-25(36)17-24/h6-18,26,29H,5,19H2,1-4H3,(H,43,45)(H2,40,41,42).

What are the key properties of ethyl 2-[4-[2-amino-6-[2,2,2-trifluoro-1-[4-(3-fluorophenyl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate?

ethyl 2-[4-[2-amino-6-[2,2,2-trifluoro-1-[4-(3-fluorophenyl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate has a molecular weight of 666.67 g/mol, XLogP of 7.53, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[2-amino-6-[2,2,2-trifluoro-1-[4-(3-fluorophenyl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate is sourced from PubChem (CID 71274584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).