3-[1-[[5-[2-(cyclohexylamino)pyrimidin-4-yl]-4-(3,4-dichlorophenyl)-2-piperidin-4-ylimidazol-1-yl]methyl]cyclohexyl]propyl but-2-enoate

C38H50Cl2N6O2 — CID 123190998

IUPAC3-[1-[[5-[2-(cyclohexylamino)pyrimidin-4-yl]-4-(3,4-dichlorophenyl)-2-piperidin-4-ylimidazol-1-yl]methyl]cyclohexyl]propyl but-2-enoate
SMILESCC=CC(=O)OCCCC1(Cn2c(C3CCNCC3)nc(-c3ccc(Cl)c(Cl)c3)c2-c2ccnc(NC3CCCCC3)n2)CCCCC1
InChIInChI=1S/C38H50Cl2N6O2/c1-2-10-33(47)48-24-9-20-38(18-7-4-8-19-38)26-46-35(32-17-23-42-37(44-32)43-29-11-5-3-6-12-29)34(28-13-14-30(39)31(40)25-28)45-36(46)27-15-21-41-22-16-27/h2,10,13-14,17,23,25,27,29,41H,3-9,11-12,15-16,18-22,24,26H2,1H3,(H,42,43,44)
InChIKeyDFXUODRHFYDXPM-UHFFFAOYSA-N
MW693.76 g/mol
LogP9.38
Rot. Bonds12

About 3-[1-[[5-[2-(cyclohexylamino)pyrimidin-4-yl]-4-(3,4-dichlorophenyl)-2-piperidin-4-ylimidazol-1-yl]methyl]cyclohexyl]propyl but-2-enoate

3-[1-[[5-[2-(cyclohexylamino)pyrimidin-4-yl]-4-(3,4-dichlorophenyl)-2-piperidin-4-ylimidazol-1-yl]methyl]cyclohexyl]propyl but-2-enoate (PubChem CID 123190998) has the molecular formula C38H50Cl2N6O2 and a molecular weight of 693.76 g/mol. Its IUPAC name is 3-[1-[[5-[2-(cyclohexylamino)pyrimidin-4-yl]-4-(3,4-dichlorophenyl)-2-piperidin-4-ylimidazol-1-yl]methyl]cyclohexyl]propyl but-2-enoate.

Molecular Properties

Compound Name3-[1-[[5-[2-(cyclohexylamino)pyrimidin-4-yl]-4-(3,4-dichlorophenyl)-2-piperidin-4-ylimidazol-1-yl]methyl]cyclohexyl]propyl but-2-enoate
PubChem CID123190998
Molecular FormulaC38H50Cl2N6O2
Molecular Weight693.76 g/mol
Exact Mass692.34
IUPAC Name3-[1-[[5-[2-(cyclohexylamino)pyrimidin-4-yl]-4-(3,4-dichlorophenyl)-2-piperidin-4-ylimidazol-1-yl]methyl]cyclohexyl]propyl but-2-enoate
SMILESCC=CC(=O)OCCCC1(Cn2c(C3CCNCC3)nc(-c3ccc(Cl)c(Cl)c3)c2-c2ccnc(NC3CCCCC3)n2)CCCCC1
InChIInChI=1S/C38H50Cl2N6O2/c1-2-10-33(47)48-24-9-20-38(18-7-4-8-19-38)26-46-35(32-17-23-42-37(44-32)43-29-11-5-3-6-12-29)34(28-13-14-30(39)31(40)25-28)45-36(46)27-15-21-41-22-16-27/h2,10,13-14,17,23,25,27,29,41H,3-9,11-12,15-16,18-22,24,26H2,1H3,(H,42,43,44)
InChIKeyDFXUODRHFYDXPM-UHFFFAOYSA-N
XLogP9.38
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.76
LogP ≤ 59.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[1-[[5-[2-(cyclohexylamino)pyrimidin-4-yl]-4-(3,4-dichlorophenyl)-2-piperidin-4-ylimidazol-1-yl]methyl]cyclohexyl]propyl but-2-enoate with MolForge

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Related Compounds

N-cyclopropyl-4-[3-(cyclopropylmethyl)-5-(3,4-dichlorophenyl)-2-piperidin-4-ylimidazol-4-yl]pyrimidin-2-amine
CID 10121398
4-[3-[2-[(5-chloro-1,2,4-oxadiazol-3-yl)methoxy]ethyl]-5-(3,4-dichlorophenyl)-2-piperidin-4-ylimidazol-4-yl]-N-cyclohexylpyrimidin-2-amine
CID 58264113
4-[5-(3,4-dichlorophenyl)-2-piperidin-4-yl-3-propylimidazol-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine
CID 10302214
4-[5-(3,4-dichlorophenyl)-2-(1-methylpiperidin-4-yl)-3-propylimidazol-4-yl]-N-[(1R)-1-phenylethyl]pyrimidin-2-amine
CID 10143926
4-(4-chlorophenyl)-N-piperidin-4-ylpyrimidin-2-amine
CID 54584009
ethyl 4-[5-[2-[[(3R)-piperidin-3-yl]amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]benzoate
CID 57463193
3-[5-[2-(piperidin-4-ylamino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]benzonitrile
CID 57433738
4-[2-(4-methylphenyl)imidazo[1,2-a]pyrazin-3-yl]-N-piperidin-4-ylpyrimidin-2-amine
CID 143422530
N-cyclohexyl-2-[4-(4-fluorophenyl)-5-[2-(piperidin-4-ylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide
CID 54527636
(1-carbamoylcyclohexyl) 2-[5-[2-(cyclohexylamino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxylate
CID 57131998
4-[8-chloro-2-(3-methoxyphenyl)imidazo[1,2-a]pyridin-3-yl]-N-cyclopentylpyrimidin-2-amine
CID 10180400
N-[4-(4-bromophenyl)pyrimidin-2-yl]piperidine-4-carboxamide
CID 67450594

Frequently Asked Questions

What is the IUPAC name of 3-[1-[[5-[2-(cyclohexylamino)pyrimidin-4-yl]-4-(3,4-dichlorophenyl)-2-piperidin-4-ylimidazol-1-yl]methyl]cyclohexyl]propyl but-2-enoate?
The IUPAC name of 3-[1-[[5-[2-(cyclohexylamino)pyrimidin-4-yl]-4-(3,4-dichlorophenyl)-2-piperidin-4-ylimidazol-1-yl]methyl]cyclohexyl]propyl but-2-enoate (CID 123190998) is 3-[1-[[5-[2-(cyclohexylamino)pyrimidin-4-yl]-4-(3,4-dichlorophenyl)-2-piperidin-4-ylimidazol-1-yl]methyl]cyclohexyl]propyl but-2-enoate.
What is the SMILES notation for 3-[1-[[5-[2-(cyclohexylamino)pyrimidin-4-yl]-4-(3,4-dichlorophenyl)-2-piperidin-4-ylimidazol-1-yl]methyl]cyclohexyl]propyl but-2-enoate?
The canonical SMILES for 3-[1-[[5-[2-(cyclohexylamino)pyrimidin-4-yl]-4-(3,4-dichlorophenyl)-2-piperidin-4-ylimidazol-1-yl]methyl]cyclohexyl]propyl but-2-enoate is CC=CC(=O)OCCCC1(Cn2c(C3CCNCC3)nc(-c3ccc(Cl)c(Cl)c3)c2-c2ccnc(NC3CCCCC3)n2)CCCCC1.
What is the InChIKey of 3-[1-[[5-[2-(cyclohexylamino)pyrimidin-4-yl]-4-(3,4-dichlorophenyl)-2-piperidin-4-ylimidazol-1-yl]methyl]cyclohexyl]propyl but-2-enoate?
The InChIKey is DFXUODRHFYDXPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H50Cl2N6O2/c1-2-10-33(47)48-24-9-20-38(18-7-4-8-19-38)26-46-35(32-17-23-42-37(44-32)43-29-11-5-3-6-12-29)34(28-13-14-30(39)31(40)25-28)45-36(46)27-15-21-41-22-16-27/h2,10,13-14,17,23,25,27,29,41H,3-9,11-12,15-16,18-22,24,26H2,1H3,(H,42,43,44).
What are the key properties of 3-[1-[[5-[2-(cyclohexylamino)pyrimidin-4-yl]-4-(3,4-dichlorophenyl)-2-piperidin-4-ylimidazol-1-yl]methyl]cyclohexyl]propyl but-2-enoate?
3-[1-[[5-[2-(cyclohexylamino)pyrimidin-4-yl]-4-(3,4-dichlorophenyl)-2-piperidin-4-ylimidazol-1-yl]methyl]cyclohexyl]propyl but-2-enoate has a molecular weight of 693.76 g/mol, XLogP of 9.38, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[5-[2-(cyclohexylamino)pyrimidin-4-yl]-4-(3,4-dichlorophenyl)-2-piperidin-4-ylimidazol-1-yl]methyl]cyclohexyl]propyl but-2-enoate is sourced from PubChem (CID 123190998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).