(4-benzhydrylpiperazin-1-yl)-[1-(6-imidazol-1-ylpyrimidin-4-yl)piperidin-4-yl]methanone

C30H33N7O — CID 90520340

IUPAC(4-benzhydrylpiperazin-1-yl)-[1-(6-imidazol-1-ylpyrimidin-4-yl)piperidin-4-yl]methanone
SMILESO=C(C1CCN(c2cc(-n3ccnc3)ncn2)CC1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C30H33N7O/c38-30(26-11-14-34(15-12-26)27-21-28(33-22-32-27)37-16-13-31-23-37)36-19-17-35(18-20-36)29(24-7-3-1-4-8-24)25-9-5-2-6-10-25/h1-10,13,16,21-23,26,29H,11-12,14-15,17-20H2
InChIKeyFMTOVUWBMGLSJB-UHFFFAOYSA-N
MW507.64 g/mol
LogP3.81
Rot. Bonds6

About (4-benzhydrylpiperazin-1-yl)-[1-(6-imidazol-1-ylpyrimidin-4-yl)piperidin-4-yl]methanone

(4-benzhydrylpiperazin-1-yl)-[1-(6-imidazol-1-ylpyrimidin-4-yl)piperidin-4-yl]methanone (PubChem CID 90520340) has the molecular formula C30H33N7O and a molecular weight of 507.64 g/mol. Its IUPAC name is (4-benzhydrylpiperazin-1-yl)-[1-(6-imidazol-1-ylpyrimidin-4-yl)piperidin-4-yl]methanone.

Molecular Properties

Compound Name(4-benzhydrylpiperazin-1-yl)-[1-(6-imidazol-1-ylpyrimidin-4-yl)piperidin-4-yl]methanone
PubChem CID90520340
Molecular FormulaC30H33N7O
Molecular Weight507.64 g/mol
Exact Mass507.27
IUPAC Name(4-benzhydrylpiperazin-1-yl)-[1-(6-imidazol-1-ylpyrimidin-4-yl)piperidin-4-yl]methanone
SMILESO=C(C1CCN(c2cc(-n3ccnc3)ncn2)CC1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C30H33N7O/c38-30(26-11-14-34(15-12-26)27-21-28(33-22-32-27)37-16-13-31-23-37)36-19-17-35(18-20-36)29(24-7-3-1-4-8-24)25-9-5-2-6-10-25/h1-10,13,16,21-23,26,29H,11-12,14-15,17-20H2
InChIKeyFMTOVUWBMGLSJB-UHFFFAOYSA-N
XLogP3.81
TPSA70.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.64
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[1-(6-imidazol-1-ylpyrimidin-4-yl)piperidin-4-yl]-(4-phenylpiperazin-1-yl)methanone
CID 90520235
1-[4-(6-imidazol-1-ylpyrimidin-4-yl)piperazin-1-yl]-2,2-diphenylethanone
CID 121073739
[4-(2,5-dimethylphenyl)piperazin-1-yl]-[1-(6-imidazol-1-ylpyrimidin-4-yl)piperidin-4-yl]methanone
CID 90520402
4-[4-(6-imidazol-1-ylpyrimidin-4-yl)piperazine-1-carbonyl]-1-phenylpyrrolidin-2-one
CID 122338234
1-(6-imidazol-1-ylpyrimidin-4-yl)-N-methyl-N-phenylpiperidine-4-carboxamide
CID 90520358
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(6-imidazol-1-ylpyrimidin-4-yl)piperidin-4-yl]methanone
CID 90520409
cyclopropyl-[4-(6-pyrrol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 71800031
(4-benzhydrylpiperazin-1-yl)-[1-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]piperidin-4-yl]methanone
CID 90514295
N-(3-fluorophenyl)-1-(6-imidazol-1-ylpyrimidin-4-yl)piperidine-4-carboxamide
CID 90520304
(4-phenylpiperazin-1-yl)-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidin-4-yl]methanone
CID 90600264
(2-ethylpiperidin-1-yl)-[1-(6-imidazol-1-ylpyrimidin-4-yl)piperidin-4-yl]methanone
CID 90520223
N-cyclohexyl-1-(6-imidazol-1-ylpyrimidin-4-yl)piperidine-4-carboxamide
CID 90520214

Frequently Asked Questions

What is the IUPAC name of (4-benzhydrylpiperazin-1-yl)-[1-(6-imidazol-1-ylpyrimidin-4-yl)piperidin-4-yl]methanone?
The IUPAC name of (4-benzhydrylpiperazin-1-yl)-[1-(6-imidazol-1-ylpyrimidin-4-yl)piperidin-4-yl]methanone (CID 90520340) is (4-benzhydrylpiperazin-1-yl)-[1-(6-imidazol-1-ylpyrimidin-4-yl)piperidin-4-yl]methanone.
What is the SMILES notation for (4-benzhydrylpiperazin-1-yl)-[1-(6-imidazol-1-ylpyrimidin-4-yl)piperidin-4-yl]methanone?
The canonical SMILES for (4-benzhydrylpiperazin-1-yl)-[1-(6-imidazol-1-ylpyrimidin-4-yl)piperidin-4-yl]methanone is O=C(C1CCN(c2cc(-n3ccnc3)ncn2)CC1)N1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of (4-benzhydrylpiperazin-1-yl)-[1-(6-imidazol-1-ylpyrimidin-4-yl)piperidin-4-yl]methanone?
The InChIKey is FMTOVUWBMGLSJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N7O/c38-30(26-11-14-34(15-12-26)27-21-28(33-22-32-27)37-16-13-31-23-37)36-19-17-35(18-20-36)29(24-7-3-1-4-8-24)25-9-5-2-6-10-25/h1-10,13,16,21-23,26,29H,11-12,14-15,17-20H2.
What are the key properties of (4-benzhydrylpiperazin-1-yl)-[1-(6-imidazol-1-ylpyrimidin-4-yl)piperidin-4-yl]methanone?
(4-benzhydrylpiperazin-1-yl)-[1-(6-imidazol-1-ylpyrimidin-4-yl)piperidin-4-yl]methanone has a molecular weight of 507.64 g/mol, XLogP of 3.81, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzhydrylpiperazin-1-yl)-[1-(6-imidazol-1-ylpyrimidin-4-yl)piperidin-4-yl]methanone is sourced from PubChem (CID 90520340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).