4-[4-bromo-2-(4-fluorophenyl)imidazol-1-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine;2-(4-fluorophenyl)-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazole-4-carbaldehyde

C43H35BrF2N10O — CID 159210332

IUPAC4-[4-bromo-2-(4-fluorophenyl)imidazol-1-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine;2-(4-fluorophenyl)-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazole-4-carbaldehyde
SMILESC[C@H](Nc1nccc(-n2cc(Br)nc2-c2ccc(F)cc2)n1)c1ccccc1.C[C@H](Nc1nccc(-n2cc(C=O)nc2-c2ccc(F)cc2)n1)c1ccccc1
InChIInChI=1S/C22H18FN5O.C21H17BrFN5/c1-15(16-5-3-2-4-6-16)25-22-24-12-11-20(27-22)28-13-19(14-29)26-21(28)17-7-9-18(23)10-8-17;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/h2-15H,1H3,(H,24,25,27);2-14H,1H3,(H,24,25,27)/t15-;14-/m00/s1
InChIKeyKQKJWGRIPYZESU-WMISSQJSSA-N
MW825.72 g/mol
LogP9.86
Rot. Bonds11

About 4-[4-bromo-2-(4-fluorophenyl)imidazol-1-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine;2-(4-fluorophenyl)-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazole-4-carbaldehyde

4-[4-bromo-2-(4-fluorophenyl)imidazol-1-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine;2-(4-fluorophenyl)-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazole-4-carbaldehyde (PubChem CID 159210332) has the molecular formula C43H35BrF2N10O and a molecular weight of 825.72 g/mol. Its IUPAC name is 4-[4-bromo-2-(4-fluorophenyl)imidazol-1-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine;2-(4-fluorophenyl)-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazole-4-carbaldehyde.

Molecular Properties

Compound Name4-[4-bromo-2-(4-fluorophenyl)imidazol-1-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine;2-(4-fluorophenyl)-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazole-4-carbaldehyde
PubChem CID159210332
Molecular FormulaC43H35BrF2N10O
Molecular Weight825.72 g/mol
Exact Mass824.21
IUPAC Name4-[4-bromo-2-(4-fluorophenyl)imidazol-1-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine;2-(4-fluorophenyl)-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazole-4-carbaldehyde
SMILESC[C@H](Nc1nccc(-n2cc(Br)nc2-c2ccc(F)cc2)n1)c1ccccc1.C[C@H](Nc1nccc(-n2cc(C=O)nc2-c2ccc(F)cc2)n1)c1ccccc1
InChIInChI=1S/C22H18FN5O.C21H17BrFN5/c1-15(16-5-3-2-4-6-16)25-22-24-12-11-20(27-22)28-13-19(14-29)26-21(28)17-7-9-18(23)10-8-17;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/h2-15H,1H3,(H,24,25,27);2-14H,1H3,(H,24,25,27)/t15-;14-/m00/s1
InChIKeyKQKJWGRIPYZESU-WMISSQJSSA-N
XLogP9.86
TPSA128.33 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500825.72
LogP ≤ 59.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 4-[4-bromo-2-(4-fluorophenyl)imidazol-1-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine;2-(4-fluorophenyl)-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazole-4-carbaldehyde with MolForge

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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;2-(4-fluorophenyl)-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazole-4-carbaldehyde?
The IUPAC name of 4-[4-bromo-2-(4-fluorophenyl)imidazol-1-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine;2-(4-fluorophenyl)-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazole-4-carbaldehyde (CID 159210332) is 4-[4-bromo-2-(4-fluorophenyl)imidazol-1-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine;2-(4-fluorophenyl)-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazole-4-carbaldehyde.
What is the SMILES notation for 4-[4-bromo-2-(4-fluorophenyl)imidazol-1-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine;2-(4-fluorophenyl)-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazole-4-carbaldehyde?
The canonical SMILES for 4-[4-bromo-2-(4-fluorophenyl)imidazol-1-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine;2-(4-fluorophenyl)-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazole-4-carbaldehyde is C[C@H](Nc1nccc(-n2cc(Br)nc2-c2ccc(F)cc2)n1)c1ccccc1.C[C@H](Nc1nccc(-n2cc(C=O)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;2-(4-fluorophenyl)-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazole-4-carbaldehyde?
The InChIKey is KQKJWGRIPYZESU-WMISSQJSSA-N. The full InChI is InChI=1S/C22H18FN5O.C21H17BrFN5/c1-15(16-5-3-2-4-6-16)25-22-24-12-11-20(27-22)28-13-19(14-29)26-21(28)17-7-9-18(23)10-8-17;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/h2-15H,1H3,(H,24,25,27);2-14H,1H3,(H,24,25,27)/t15-;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;2-(4-fluorophenyl)-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazole-4-carbaldehyde?
4-[4-bromo-2-(4-fluorophenyl)imidazol-1-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine;2-(4-fluorophenyl)-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazole-4-carbaldehyde has a molecular weight of 825.72 g/mol, XLogP of 9.86, 11 rotatable bonds, 2 hydrogen bond donors, and 11 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;2-(4-fluorophenyl)-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazole-4-carbaldehyde is sourced from PubChem (CID 159210332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).