4-[4-bromo-2-(4-fluorophenyl)imidazol-1-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine;tert-butyl (1S,5R)-3-[2-(4-fluorophenyl)-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazol-4-yl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate

C54H54BrF2N11O3 — CID 160703637

About 4-[4-bromo-2-(4-fluorophenyl)imidazol-1-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine;tert-butyl (1S,5R)-3-[2-(4-fluorophenyl)-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazol-4-yl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate

4-[4-bromo-2-(4-fluorophenyl)imidazol-1-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine;tert-butyl (1S,5R)-3-[2-(4-fluorophenyl)-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazol-4-yl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 160703637) has the molecular formula C54H54BrF2N11O3 and a molecular weight of 1023.00 g/mol. Its IUPAC name is 4-[4-bromo-2-(4-fluorophenyl)imidazol-1-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine;tert-butyl (1S,5R)-3-[2-(4-fluorophenyl)-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazol-4-yl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: 4-[4-bromo-2-(4-fluorophenyl)imidazol-1-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine;tert-butyl (1S,5R)-3-[2-(4-fluorophenyl)-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazol-4-yl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 160703637
• Molecular Formula: C54H54BrF2N11O3
• Molecular Weight: 1023.00 g/mol
• Exact Mass: 1021.36
• IUPAC Name: 4-[4-bromo-2-(4-fluorophenyl)imidazol-1-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine;tert-butyl (1S,5R)-3-[2-(4-fluorophenyl)-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazol-4-yl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
• SMILES: C[C@H](Nc1nccc(-n2cc(Br)nc2-c2ccc(F)cc2)n1)c1ccccc1.C[C@H](Nc1nccc(-n2cc(C3(O)C[C@H]4CC[C@@H](C3)N4C(=O)OC(C)(C)C)nc2-c2ccc(F)cc2)n1)c1ccccc1
• InChI: InChI=1S/C33H37FN6O3.C21H17BrFN5/c1-21(22-8-6-5-7-9-22)36-30-35-17-16-28(38-30)39-20-27(37-29(39)23-10-12-24(34)13-11-23)33(42)18-25-14-15-26(19-33)40(25)31(41)43-32(2,3)4;1-14(15-5-3-2-4-6-15)25-21-24-12-11-19(27-21)28-13-18(22)26-20(28)16-7-9-17(23)10-8-16/h5-13,16-17,20-21,25-26,42H,14-15,18-19H2,1-4H3,(H,35,36,38);2-14H,1H3,(H,24,25,27)/t21-,25-,26+,33?;14-/m00/s1
• InChIKey: RQXZWHCBGRVGGP-ZXECQFLCSA-N
• XLogP: 11.80
• TPSA: 161.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1023.00
LogP ≤ 5	11.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 4-[4-bromo-2-(4-fluorophenyl)imidazol-1-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine;tert-butyl (1S,5R)-3-[2-(4-fluorophenyl)-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazol-4-yl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate?

The IUPAC name of 4-[4-bromo-2-(4-fluorophenyl)imidazol-1-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine;tert-butyl (1S,5R)-3-[2-(4-fluorophenyl)-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazol-4-yl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 160703637) is 4-[4-bromo-2-(4-fluorophenyl)imidazol-1-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine;tert-butyl (1S,5R)-3-[2-(4-fluorophenyl)-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazol-4-yl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate.

What is the SMILES notation for 4-[4-bromo-2-(4-fluorophenyl)imidazol-1-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine;tert-butyl (1S,5R)-3-[2-(4-fluorophenyl)-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazol-4-yl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate?

The canonical SMILES for 4-[4-bromo-2-(4-fluorophenyl)imidazol-1-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine;tert-butyl (1S,5R)-3-[2-(4-fluorophenyl)-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazol-4-yl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate is C[C@H](Nc1nccc(-n2cc(Br)nc2-c2ccc(F)cc2)n1)c1ccccc1.C[C@H](Nc1nccc(-n2cc(C3(O)C[C@H]4CC[C@@H](C3)N4C(=O)OC(C)(C)C)nc2-c2ccc(F)cc2)n1)c1ccccc1.

What is the InChIKey of 4-[4-bromo-2-(4-fluorophenyl)imidazol-1-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine;tert-butyl (1S,5R)-3-[2-(4-fluorophenyl)-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazol-4-yl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is RQXZWHCBGRVGGP-ZXECQFLCSA-N. The full InChI is InChI=1S/C33H37FN6O3.C21H17BrFN5/c1-21(22-8-6-5-7-9-22)36-30-35-17-16-28(38-30)39-20-27(37-29(39)23-10-12-24(34)13-11-23)33(42)18-25-14-15-26(19-33)40(25)31(41)43-32(2,3)4;1-14(15-5-3-2-4-6-15)25-21-24-12-11-19(27-21)28-13-18(22)26-20(28)16-7-9-17(23)10-8-16/h5-13,16-17,20-21,25-26,42H,14-15,18-19H2,1-4H3,(H,35,36,38);2-14H,1H3,(H,24,25,27)/t21-,25-,26+,33?;14-/m00/s1.

What are the key properties of 4-[4-bromo-2-(4-fluorophenyl)imidazol-1-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine;tert-butyl (1S,5R)-3-[2-(4-fluorophenyl)-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazol-4-yl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate?

4-[4-bromo-2-(4-fluorophenyl)imidazol-1-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine;tert-butyl (1S,5R)-3-[2-(4-fluorophenyl)-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazol-4-yl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 1023.00 g/mol, XLogP of 11.80, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-bromo-2-(4-fluorophenyl)imidazol-1-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine;tert-butyl (1S,5R)-3-[2-(4-fluorophenyl)-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazol-4-yl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 160703637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).