tert-butyl 4-[2-(4-fluorophenyl)-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazol-4-yl]-4-hydroxypiperidine-1-carboxylate

C31H35FN6O3 — CID 59070927

About tert-butyl 4-[2-(4-fluorophenyl)-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazol-4-yl]-4-hydroxypiperidine-1-carboxylate

tert-butyl 4-[2-(4-fluorophenyl)-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazol-4-yl]-4-hydroxypiperidine-1-carboxylate (PubChem CID 59070927) has the molecular formula C31H35FN6O3 and a molecular weight of 558.66 g/mol. Its IUPAC name is tert-butyl 4-[2-(4-fluorophenyl)-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazol-4-yl]-4-hydroxypiperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-(4-fluorophenyl)-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazol-4-yl]-4-hydroxypiperidine-1-carboxylate
• PubChem CID: 59070927
• Molecular Formula: C31H35FN6O3
• Molecular Weight: 558.66 g/mol
• Exact Mass: 558.28
• IUPAC Name: tert-butyl 4-[2-(4-fluorophenyl)-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazol-4-yl]-4-hydroxypiperidine-1-carboxylate
• SMILES: C[C@H](Nc1nccc(-n2cc(C3(O)CCN(C(=O)OC(C)(C)C)CC3)nc2-c2ccc(F)cc2)n1)c1ccccc1
• InChI: InChI=1S/C31H35FN6O3/c1-21(22-8-6-5-7-9-22)34-28-33-17-14-26(36-28)38-20-25(35-27(38)23-10-12-24(32)13-11-23)31(40)15-18-37(19-16-31)29(39)41-30(2,3)4/h5-14,17,20-21,40H,15-16,18-19H2,1-4H3,(H,33,34,36)/t21-/m0/s1
• InChIKey: XMCATOQCYMPMEI-NRFANRHFSA-N
• XLogP: 5.86
• TPSA: 105.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.66
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(4-fluorophenyl)-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazol-4-yl]-4-hydroxypiperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[2-(4-fluorophenyl)-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazol-4-yl]-4-hydroxypiperidine-1-carboxylate (CID 59070927) is tert-butyl 4-[2-(4-fluorophenyl)-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazol-4-yl]-4-hydroxypiperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[2-(4-fluorophenyl)-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazol-4-yl]-4-hydroxypiperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[2-(4-fluorophenyl)-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazol-4-yl]-4-hydroxypiperidine-1-carboxylate is C[C@H](Nc1nccc(-n2cc(C3(O)CCN(C(=O)OC(C)(C)C)CC3)nc2-c2ccc(F)cc2)n1)c1ccccc1.

What is the InChIKey of tert-butyl 4-[2-(4-fluorophenyl)-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazol-4-yl]-4-hydroxypiperidine-1-carboxylate?

The InChIKey is XMCATOQCYMPMEI-NRFANRHFSA-N. The full InChI is InChI=1S/C31H35FN6O3/c1-21(22-8-6-5-7-9-22)34-28-33-17-14-26(36-28)38-20-25(35-27(38)23-10-12-24(32)13-11-23)31(40)15-18-37(19-16-31)29(39)41-30(2,3)4/h5-14,17,20-21,40H,15-16,18-19H2,1-4H3,(H,33,34,36)/t21-/m0/s1.

What are the key properties of tert-butyl 4-[2-(4-fluorophenyl)-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazol-4-yl]-4-hydroxypiperidine-1-carboxylate?

tert-butyl 4-[2-(4-fluorophenyl)-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazol-4-yl]-4-hydroxypiperidine-1-carboxylate has a molecular weight of 558.66 g/mol, XLogP of 5.86, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-(4-fluorophenyl)-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazol-4-yl]-4-hydroxypiperidine-1-carboxylate is sourced from PubChem (CID 59070927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).