4-[2-(4-fluorophenyl)-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazol-4-yl]piperidine-1-carbaldehyde;4-[2-(4-fluorophenyl)-4-piperidin-4-ylimidazol-1-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine

C53H54F2N12O — CID 157303730

IUPAC4-[2-(4-fluorophenyl)-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazol-4-yl]piperidine-1-carbaldehyde;4-[2-(4-fluorophenyl)-4-piperidin-4-ylimidazol-1-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine
SMILESC[C@H](Nc1nccc(-n2cc(C3CCN(C=O)CC3)nc2-c2ccc(F)cc2)n1)c1ccccc1.C[C@H](Nc1nccc(-n2cc(C3CCNCC3)nc2-c2ccc(F)cc2)n1)c1ccccc1
InChIInChI=1S/C27H27FN6O.C26H27FN6/c1-19(20-5-3-2-4-6-20)30-27-29-14-11-25(32-27)34-17-24(21-12-15-33(18-35)16-13-21)31-26(34)22-7-9-23(28)10-8-22;1-18(19-5-3-2-4-6-19)30-26-29-16-13-24(32-26)33-17-23(20-11-14-28-15-12-20)31-25(33)21-7-9-22(27)10-8-21/h2-11,14,17-19,21H,12-13,15-16H2,1H3,(H,29,30,32);2-10,13,16-18,20,28H,11-12,14-15H2,1H3,(H,29,30,32)/t19-;18-/m00/s1
InChIKeyBCEXOOXNUTUBCG-ZXNOKPTOSA-N
MW913.09 g/mol
LogP10.09
Rot. Bonds13

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

4-[2-(4-fluorophenyl)-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazol-4-yl]piperidine-1-carbaldehyde;4-[2-(4-fluorophenyl)-4-piperidin-4-ylimidazol-1-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine (PubChem CID 157303730) has the molecular formula C53H54F2N12O and a molecular weight of 913.09 g/mol. Its IUPAC name is 4-[2-(4-fluorophenyl)-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazol-4-yl]piperidine-1-carbaldehyde;4-[2-(4-fluorophenyl)-4-piperidin-4-ylimidazol-1-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[2-(4-fluorophenyl)-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazol-4-yl]piperidine-1-carbaldehyde;4-[2-(4-fluorophenyl)-4-piperidin-4-ylimidazol-1-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine
PubChem CID157303730
Molecular FormulaC53H54F2N12O
Molecular Weight913.09 g/mol
Exact Mass912.45
IUPAC Name4-[2-(4-fluorophenyl)-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazol-4-yl]piperidine-1-carbaldehyde;4-[2-(4-fluorophenyl)-4-piperidin-4-ylimidazol-1-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine
SMILESC[C@H](Nc1nccc(-n2cc(C3CCN(C=O)CC3)nc2-c2ccc(F)cc2)n1)c1ccccc1.C[C@H](Nc1nccc(-n2cc(C3CCNCC3)nc2-c2ccc(F)cc2)n1)c1ccccc1
InChIInChI=1S/C27H27FN6O.C26H27FN6/c1-19(20-5-3-2-4-6-20)30-27-29-14-11-25(32-27)34-17-24(21-12-15-33(18-35)16-13-21)31-26(34)22-7-9-23(28)10-8-22;1-18(19-5-3-2-4-6-19)30-26-29-16-13-24(32-26)33-17-23(20-11-14-28-15-12-20)31-25(33)21-7-9-22(27)10-8-21/h2-11,14,17-19,21H,12-13,15-16H2,1H3,(H,29,30,32);2-10,13,16-18,20,28H,11-12,14-15H2,1H3,(H,29,30,32)/t19-;18-/m00/s1
InChIKeyBCEXOOXNUTUBCG-ZXNOKPTOSA-N
XLogP10.09
TPSA143.60 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500913.09
LogP ≤ 510.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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

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Related Compounds

1-[4-[2-(4-fluorophenyl)-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazol-4-yl]piperidin-1-yl]ethanone
CID 59070935
2-(4-fluorophenyl)-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazole-4-carbaldehyde
CID 59070938
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
4-[2-(4-fluorophenyl)-4-thiophen-2-ylimidazol-1-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine
CID 20594027
4-[2-(4-fluorophenyl)-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazol-4-yl]-1-methylpiperidin-4-ol
CID 20594042
4-[4-(4-fluorophenyl)-2-piperidin-4-yl-1,3-thiazol-5-yl]-N-(1-phenylethyl)pyrimidin-2-amine
CID 22486140
tert-butyl 4-[2-(4-fluorophenyl)-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazol-4-yl]-4-hydroxypiperidine-1-carboxylate
CID 59070927
4-(4-fluorophenyl)-1-methyl-5-[2-(1-phenylethylamino)pyrimidin-4-yl]-2,2-di(piperidin-4-yl)pyrazol-2-ium-3-one
CID 23449901
4-[3-methyl-2-piperidin-4-yl-5-(trifluoromethyl)imidazol-4-yl]-N-(1-phenylethyl)pyrimidin-2-amine
CID 174518583
4-(4-methylpiperidin-1-yl)-N-(1-phenylethyl)pyrimidin-2-amine
CID 112885071
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
4-[4-(4-fluorophenyl)-2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-N-(1-phenylethyl)pyrimidin-2-amine
CID 22486148

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-fluorophenyl)-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazol-4-yl]piperidine-1-carbaldehyde;4-[2-(4-fluorophenyl)-4-piperidin-4-ylimidazol-1-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine?
The IUPAC name of 4-[2-(4-fluorophenyl)-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazol-4-yl]piperidine-1-carbaldehyde;4-[2-(4-fluorophenyl)-4-piperidin-4-ylimidazol-1-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine (CID 157303730) is 4-[2-(4-fluorophenyl)-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazol-4-yl]piperidine-1-carbaldehyde;4-[2-(4-fluorophenyl)-4-piperidin-4-ylimidazol-1-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine.
What is the SMILES notation for 4-[2-(4-fluorophenyl)-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazol-4-yl]piperidine-1-carbaldehyde;4-[2-(4-fluorophenyl)-4-piperidin-4-ylimidazol-1-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine?
The canonical SMILES for 4-[2-(4-fluorophenyl)-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazol-4-yl]piperidine-1-carbaldehyde;4-[2-(4-fluorophenyl)-4-piperidin-4-ylimidazol-1-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine is C[C@H](Nc1nccc(-n2cc(C3CCN(C=O)CC3)nc2-c2ccc(F)cc2)n1)c1ccccc1.C[C@H](Nc1nccc(-n2cc(C3CCNCC3)nc2-c2ccc(F)cc2)n1)c1ccccc1.
What is the InChIKey of 4-[2-(4-fluorophenyl)-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazol-4-yl]piperidine-1-carbaldehyde;4-[2-(4-fluorophenyl)-4-piperidin-4-ylimidazol-1-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine?
The InChIKey is BCEXOOXNUTUBCG-ZXNOKPTOSA-N. The full InChI is InChI=1S/C27H27FN6O.C26H27FN6/c1-19(20-5-3-2-4-6-20)30-27-29-14-11-25(32-27)34-17-24(21-12-15-33(18-35)16-13-21)31-26(34)22-7-9-23(28)10-8-22;1-18(19-5-3-2-4-6-19)30-26-29-16-13-24(32-26)33-17-23(20-11-14-28-15-12-20)31-25(33)21-7-9-22(27)10-8-21/h2-11,14,17-19,21H,12-13,15-16H2,1H3,(H,29,30,32);2-10,13,16-18,20,28H,11-12,14-15H2,1H3,(H,29,30,32)/t19-;18-/m00/s1.
What are the key properties of 4-[2-(4-fluorophenyl)-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazol-4-yl]piperidine-1-carbaldehyde;4-[2-(4-fluorophenyl)-4-piperidin-4-ylimidazol-1-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine?
4-[2-(4-fluorophenyl)-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazol-4-yl]piperidine-1-carbaldehyde;4-[2-(4-fluorophenyl)-4-piperidin-4-ylimidazol-1-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine has a molecular weight of 913.09 g/mol, XLogP of 10.09, 13 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-fluorophenyl)-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazol-4-yl]piperidine-1-carbaldehyde;4-[2-(4-fluorophenyl)-4-piperidin-4-ylimidazol-1-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine is sourced from PubChem (CID 157303730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).