[2-[4-(4-fluorophenyl)-5-(2-piperidin-1-ylpyrimidin-4-yl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-piperidin-1-ylmethanone

C29H35FN6O3 — CID 22254980

IUPAC[2-[4-(4-fluorophenyl)-5-(2-piperidin-1-ylpyrimidin-4-yl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-piperidin-1-ylmethanone
SMILESCC1(C(=O)N2CCCCC2)COC(c2nc(-c3ccc(F)cc3)c(-c3ccnc(N4CCCCC4)n3)[nH]2)OC1
InChIInChI=1S/C29H35FN6O3/c1-29(27(37)35-14-4-2-5-15-35)18-38-26(39-19-29)25-33-23(20-8-10-21(30)11-9-20)24(34-25)22-12-13-31-28(32-22)36-16-6-3-7-17-36/h8-13,26H,2-7,14-19H2,1H3,(H,33,34)
InChIKeyDVEKJMVWUTTZCY-UHFFFAOYSA-N
MW534.64 g/mol
LogP4.73
Rot. Bonds5

About [2-[4-(4-fluorophenyl)-5-(2-piperidin-1-ylpyrimidin-4-yl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-piperidin-1-ylmethanone

[2-[4-(4-fluorophenyl)-5-(2-piperidin-1-ylpyrimidin-4-yl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-piperidin-1-ylmethanone (PubChem CID 22254980) has the molecular formula C29H35FN6O3 and a molecular weight of 534.64 g/mol. Its IUPAC name is [2-[4-(4-fluorophenyl)-5-(2-piperidin-1-ylpyrimidin-4-yl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[2-[4-(4-fluorophenyl)-5-(2-piperidin-1-ylpyrimidin-4-yl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-piperidin-1-ylmethanone
PubChem CID22254980
Molecular FormulaC29H35FN6O3
Molecular Weight534.64 g/mol
Exact Mass534.28
IUPAC Name[2-[4-(4-fluorophenyl)-5-(2-piperidin-1-ylpyrimidin-4-yl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-piperidin-1-ylmethanone
SMILESCC1(C(=O)N2CCCCC2)COC(c2nc(-c3ccc(F)cc3)c(-c3ccnc(N4CCCCC4)n3)[nH]2)OC1
InChIInChI=1S/C29H35FN6O3/c1-29(27(37)35-14-4-2-5-15-35)18-38-26(39-19-29)25-33-23(20-8-10-21(30)11-9-20)24(34-25)22-12-13-31-28(32-22)36-16-6-3-7-17-36/h8-13,26H,2-7,14-19H2,1H3,(H,33,34)
InChIKeyDVEKJMVWUTTZCY-UHFFFAOYSA-N
XLogP4.73
TPSA96.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.64
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-[4-(4-fluorophenyl)-5-(2-piperidin-1-ylpyrimidin-4-yl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-piperidin-1-ylmethanone with MolForge

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Related Compounds

[2-[5-[2-(cyclopropylamino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-piperidin-1-ylmethanone
CID 22255641
[2-[4-(4-fluorophenyl)-5-(2-propoxypyrimidin-4-yl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-piperidin-1-ylmethanone
CID 22255361
2-[4-(4-fluorophenyl)-5-(2-piperidin-1-ylpyrimidin-4-yl)-1H-imidazol-2-yl]-5-methyl-N-prop-2-enyl-1,3-dioxane-5-carboxamide
CID 54086198
3-[[4-[4-(4-fluorophenyl)-2-[5-methyl-5-(piperidine-1-carbonyl)-1,3-dioxan-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propanoic acid
CID 22255427
N-(cyanomethyl)-2-[4-(4-fluorophenyl)-5-(2-pyrrolidin-1-ylpyrimidin-4-yl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide
CID 54059720
2-[4-(4-fluorophenyl)-5-(2-morpholin-4-ylpyrimidin-4-yl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxylic acid
CID 22255580
2-[4-(4-fluorophenyl)-5-(2-piperidin-1-ylpyrimidin-4-yl)-1H-imidazol-2-yl]-5-methyl-N-(oxolan-2-ylmethyl)-1,3-dioxane-5-carboxamide
CID 90941734
[2-[4-(4-fluorophenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-pyrrolidin-1-ylmethanone
CID 22255208
[2-[4-(4-fluorophenyl)-5-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-piperidin-1-ylmethanone
CID 22254705
[2-[4-(4-fluorophenyl)-5-[2-(1-phenylethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-piperidin-1-ylmethanone
CID 54499069
[2-[5-[2-(cyclohexylamino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-morpholin-4-ylmethanone
CID 22254781
4-[2-(5,5-dimethyl-1,3-dioxan-2-yl)-4-(4-fluorophenyl)-1H-imidazol-5-yl]-2-(4-methylpiperazin-1-yl)pyrimidine
CID 22255352

Frequently Asked Questions

What is the IUPAC name of [2-[4-(4-fluorophenyl)-5-(2-piperidin-1-ylpyrimidin-4-yl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-piperidin-1-ylmethanone?
The IUPAC name of [2-[4-(4-fluorophenyl)-5-(2-piperidin-1-ylpyrimidin-4-yl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-piperidin-1-ylmethanone (CID 22254980) is [2-[4-(4-fluorophenyl)-5-(2-piperidin-1-ylpyrimidin-4-yl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [2-[4-(4-fluorophenyl)-5-(2-piperidin-1-ylpyrimidin-4-yl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [2-[4-(4-fluorophenyl)-5-(2-piperidin-1-ylpyrimidin-4-yl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-piperidin-1-ylmethanone is CC1(C(=O)N2CCCCC2)COC(c2nc(-c3ccc(F)cc3)c(-c3ccnc(N4CCCCC4)n3)[nH]2)OC1.
What is the InChIKey of [2-[4-(4-fluorophenyl)-5-(2-piperidin-1-ylpyrimidin-4-yl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-piperidin-1-ylmethanone?
The InChIKey is DVEKJMVWUTTZCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35FN6O3/c1-29(27(37)35-14-4-2-5-15-35)18-38-26(39-19-29)25-33-23(20-8-10-21(30)11-9-20)24(34-25)22-12-13-31-28(32-22)36-16-6-3-7-17-36/h8-13,26H,2-7,14-19H2,1H3,(H,33,34).
What are the key properties of [2-[4-(4-fluorophenyl)-5-(2-piperidin-1-ylpyrimidin-4-yl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-piperidin-1-ylmethanone?
[2-[4-(4-fluorophenyl)-5-(2-piperidin-1-ylpyrimidin-4-yl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-piperidin-1-ylmethanone has a molecular weight of 534.64 g/mol, XLogP of 4.73, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(4-fluorophenyl)-5-(2-piperidin-1-ylpyrimidin-4-yl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 22254980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).