1-[4-[5-(2-anilinopyrimidin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]piperidin-1-yl]ethanone;4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]-N-phenylpyrimidin-2-amine

C50H48F2N12O — CID 91502502

IUPAC1-[4-[5-(2-anilinopyrimidin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]piperidin-1-yl]ethanone;4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]-N-phenylpyrimidin-2-amine
SMILESCC(=O)N1CCC(n2cnc(-c3ccc(F)cc3)c2-c2ccnc(Nc3ccccc3)n2)CC1.Fc1ccc(-c2ncn(C3CCNCC3)c2-c2ccnc(Nc3ccccc3)n2)cc1
InChIInChI=1S/C26H25FN6O.C24H23FN6/c1-18(34)32-15-12-22(13-16-32)33-17-29-24(19-7-9-20(27)10-8-19)25(33)23-11-14-28-26(31-23)30-21-5-3-2-4-6-21;25-18-8-6-17(7-9-18)22-23(31(16-28-22)20-10-13-26-14-11-20)21-12-15-27-24(30-21)29-19-4-2-1-3-5-19/h2-11,14,17,22H,12-13,15-16H2,1H3,(H,28,30,31);1-9,12,15-16,20,26H,10-11,13-14H2,(H,27,29,30)
InChIKeyJCWHUCQTYPCLNM-UHFFFAOYSA-N
MW871.01 g/mol
LogP9.89
Rot. Bonds10

About 1-[4-[5-(2-anilinopyrimidin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]piperidin-1-yl]ethanone;4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]-N-phenylpyrimidin-2-amine

1-[4-[5-(2-anilinopyrimidin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]piperidin-1-yl]ethanone;4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]-N-phenylpyrimidin-2-amine (PubChem CID 91502502) has the molecular formula C50H48F2N12O and a molecular weight of 871.01 g/mol. Its IUPAC name is 1-[4-[5-(2-anilinopyrimidin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]piperidin-1-yl]ethanone;4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]-N-phenylpyrimidin-2-amine.

Molecular Properties

Compound Name1-[4-[5-(2-anilinopyrimidin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]piperidin-1-yl]ethanone;4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]-N-phenylpyrimidin-2-amine
PubChem CID91502502
Molecular FormulaC50H48F2N12O
Molecular Weight871.01 g/mol
Exact Mass870.40
IUPAC Name1-[4-[5-(2-anilinopyrimidin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]piperidin-1-yl]ethanone;4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]-N-phenylpyrimidin-2-amine
SMILESCC(=O)N1CCC(n2cnc(-c3ccc(F)cc3)c2-c2ccnc(Nc3ccccc3)n2)CC1.Fc1ccc(-c2ncn(C3CCNCC3)c2-c2ccnc(Nc3ccccc3)n2)cc1
InChIInChI=1S/C26H25FN6O.C24H23FN6/c1-18(34)32-15-12-22(13-16-32)33-17-29-24(19-7-9-20(27)10-8-19)25(33)23-11-14-28-26(31-23)30-21-5-3-2-4-6-21;25-18-8-6-17(7-9-18)22-23(31(16-28-22)20-10-13-26-14-11-20)21-12-15-27-24(30-21)29-19-4-2-1-3-5-19/h2-11,14,17,22H,12-13,15-16H2,1H3,(H,28,30,31);1-9,12,15-16,20,26H,10-11,13-14H2,(H,27,29,30)
InChIKeyJCWHUCQTYPCLNM-UHFFFAOYSA-N
XLogP9.89
TPSA143.60 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500871.01
LogP ≤ 59.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze 1-[4-[5-(2-anilinopyrimidin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]piperidin-1-yl]ethanone;4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]-N-phenylpyrimidin-2-amine with MolForge

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Related Compounds

{4-[5-(4-Fluoro-phenyl)-3-(1-methyl-piperidin-4-yl)-3H-imidazol-4-yl]-pyrimidin-2-yl}-phenyl-amine
CID 17892742
4-(4-(4-fluorophenyl)-1-(piperidin-4-yl)-1H-imidazol-5-yl)-N-phenylpyrimidin-2-amine
CID 9888013
{4-[(S)-2-(4-Fluoro-phenyl)-5-(4-methyl-piperazin-1-yl)-imidazo[4,5-b]pyridin-1-yl]-pyrimidin-2-yl}-(1-phenyl-ethyl)-amine
CID 9957918
1-(azetidin-1-yl)-2-[[2-(4-fluorophenyl)-3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-7-yl]methyl-methylamino]ethanone
CID 44431993
2-[[2-(4-fluorophenyl)-3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-7-yl]methyl-methylamino]-1-pyrrolidin-1-ylethanone
CID 44431994
(2S)-2-[[2-(4-fluorophenyl)-3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-7-yl]methyl-methylamino]-N,N-dimethylpropanamide
CID 44431995
1-[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-pyrrolidin-1-ylpropan-1-one
CID 124114481
N-[[2-(4-fluorophenyl)-3-[2-[(1S)-1-phenylethyl]pyrimidin-4-yl]imidazo[1,2-a]pyridin-7-yl]methyl]acetamide
CID 44419856
N-[(1S)-1-(3-fluorophenyl)-3-[(1R,5S)-3-(2-methyl-5-pyrimidin-4-yl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]acetamide
CID 50992643
N-[(1S)-1-(3-fluorophenyl)-3-[(1R,5S)-3-(2-methyl-5-pyrazin-2-yl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]acetamide
CID 50992719
Benzyl-{4-[5-(4-fluoro-phenyl)-3-(1-methyl-piperidin-4-yl)-3H-imidazol-4-yl]-pyrimidin-2-yl}-amine
CID 9889572
2-(Benzhydrylamino)-1-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]ethanone
CID 10503870

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-(2-anilinopyrimidin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]piperidin-1-yl]ethanone;4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]-N-phenylpyrimidin-2-amine?
The IUPAC name of 1-[4-[5-(2-anilinopyrimidin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]piperidin-1-yl]ethanone;4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]-N-phenylpyrimidin-2-amine (CID 91502502) is 1-[4-[5-(2-anilinopyrimidin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]piperidin-1-yl]ethanone;4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]-N-phenylpyrimidin-2-amine.
What is the SMILES notation for 1-[4-[5-(2-anilinopyrimidin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]piperidin-1-yl]ethanone;4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]-N-phenylpyrimidin-2-amine?
The canonical SMILES for 1-[4-[5-(2-anilinopyrimidin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]piperidin-1-yl]ethanone;4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]-N-phenylpyrimidin-2-amine is CC(=O)N1CCC(n2cnc(-c3ccc(F)cc3)c2-c2ccnc(Nc3ccccc3)n2)CC1.Fc1ccc(-c2ncn(C3CCNCC3)c2-c2ccnc(Nc3ccccc3)n2)cc1.
What is the InChIKey of 1-[4-[5-(2-anilinopyrimidin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]piperidin-1-yl]ethanone;4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]-N-phenylpyrimidin-2-amine?
The InChIKey is JCWHUCQTYPCLNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN6O.C24H23FN6/c1-18(34)32-15-12-22(13-16-32)33-17-29-24(19-7-9-20(27)10-8-19)25(33)23-11-14-28-26(31-23)30-21-5-3-2-4-6-21;25-18-8-6-17(7-9-18)22-23(31(16-28-22)20-10-13-26-14-11-20)21-12-15-27-24(30-21)29-19-4-2-1-3-5-19/h2-11,14,17,22H,12-13,15-16H2,1H3,(H,28,30,31);1-9,12,15-16,20,26H,10-11,13-14H2,(H,27,29,30).
What are the key properties of 1-[4-[5-(2-anilinopyrimidin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]piperidin-1-yl]ethanone;4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]-N-phenylpyrimidin-2-amine?
1-[4-[5-(2-anilinopyrimidin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]piperidin-1-yl]ethanone;4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]-N-phenylpyrimidin-2-amine has a molecular weight of 871.01 g/mol, XLogP of 9.89, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-(2-anilinopyrimidin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]piperidin-1-yl]ethanone;4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]-N-phenylpyrimidin-2-amine is sourced from PubChem (CID 91502502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).