[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

C32H35FN6O4 — CID 22254705

IUPAC[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
SMILESCOc1ccc(CNc2nccc(-c3[nH]c(C4OCC(C)(C(=O)N5CCCCC5)CO4)nc3-c3ccc(F)cc3)n2)cc1
InChIInChI=1S/C32H35FN6O4/c1-32(30(40)39-16-4-3-5-17-39)19-42-29(43-20-32)28-37-26(22-8-10-23(33)11-9-22)27(38-28)25-14-15-34-31(36-25)35-18-21-6-12-24(41-2)13-7-21/h6-15,29H,3-5,16-20H2,1-2H3,(H,37,38)(H,34,35,36)
InChIKeyLKZOYWMZPIBCNW-UHFFFAOYSA-N
MW586.67 g/mol
LogP5.36
Rot. Bonds8

About [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

[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 (PubChem CID 22254705) has the molecular formula C32H35FN6O4 and a molecular weight of 586.67 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID22254705
Molecular FormulaC32H35FN6O4
Molecular Weight586.67 g/mol
Exact Mass586.27
IUPAC Name[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
SMILESCOc1ccc(CNc2nccc(-c3[nH]c(C4OCC(C)(C(=O)N5CCCCC5)CO4)nc3-c3ccc(F)cc3)n2)cc1
InChIInChI=1S/C32H35FN6O4/c1-32(30(40)39-16-4-3-5-17-39)19-42-29(43-20-32)28-37-26(22-8-10-23(33)11-9-22)27(38-28)25-14-15-34-31(36-25)35-18-21-6-12-24(41-2)13-7-21/h6-15,29H,3-5,16-20H2,1-2H3,(H,37,38)(H,34,35,36)
InChIKeyLKZOYWMZPIBCNW-UHFFFAOYSA-N
XLogP5.36
TPSA114.49 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.67
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is COc1ccc(CNc2nccc(-c3[nH]c(C4OCC(C)(C(=O)N5CCCCC5)CO4)nc3-c3ccc(F)cc3)n2)cc1.
What is the InChIKey of [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?
The InChIKey is LKZOYWMZPIBCNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35FN6O4/c1-32(30(40)39-16-4-3-5-17-39)19-42-29(43-20-32)28-37-26(22-8-10-23(33)11-9-22)27(38-28)25-14-15-34-31(36-25)35-18-21-6-12-24(41-2)13-7-21/h6-15,29H,3-5,16-20H2,1-2H3,(H,37,38)(H,34,35,36).
What are the key properties of [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?
[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 has a molecular weight of 586.67 g/mol, XLogP of 5.36, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 22254705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).