[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

C32H35FN6O3 — CID 54499069

IUPAC[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
SMILESCC(Nc1nccc(-c2[nH]c(C3OCC(C)(C(=O)N4CCCCC4)CO3)nc2-c2ccc(F)cc2)n1)c1ccccc1
InChIInChI=1S/C32H35FN6O3/c1-21(22-9-5-3-6-10-22)35-31-34-16-15-25(36-31)27-26(23-11-13-24(33)14-12-23)37-28(38-27)29-41-19-32(2,20-42-29)30(40)39-17-7-4-8-18-39/h3,5-6,9-16,21,29H,4,7-8,17-20H2,1-2H3,(H,37,38)(H,34,35,36)
InChIKeyYBEBCTLVHZTXKJ-UHFFFAOYSA-N
MW570.67 g/mol
LogP5.91
Rot. Bonds7

About [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

[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 (PubChem CID 54499069) has the molecular formula C32H35FN6O3 and a molecular weight of 570.67 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID54499069
Molecular FormulaC32H35FN6O3
Molecular Weight570.67 g/mol
Exact Mass570.28
IUPAC Name[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
SMILESCC(Nc1nccc(-c2[nH]c(C3OCC(C)(C(=O)N4CCCCC4)CO3)nc2-c2ccc(F)cc2)n1)c1ccccc1
InChIInChI=1S/C32H35FN6O3/c1-21(22-9-5-3-6-10-22)35-31-34-16-15-25(36-31)27-26(23-11-13-24(33)14-12-23)37-28(38-27)29-41-19-32(2,20-42-29)30(40)39-17-7-4-8-18-39/h3,5-6,9-16,21,29H,4,7-8,17-20H2,1-2H3,(H,37,38)(H,34,35,36)
InChIKeyYBEBCTLVHZTXKJ-UHFFFAOYSA-N
XLogP5.91
TPSA105.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.67
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC(Nc1nccc(-c2[nH]c(C3OCC(C)(C(=O)N4CCCCC4)CO3)nc2-c2ccc(F)cc2)n1)c1ccccc1.
What is the InChIKey of [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?
The InChIKey is YBEBCTLVHZTXKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35FN6O3/c1-21(22-9-5-3-6-10-22)35-31-34-16-15-25(36-31)27-26(23-11-13-24(33)14-12-23)37-28(38-27)29-41-19-32(2,20-42-29)30(40)39-17-7-4-8-18-39/h3,5-6,9-16,21,29H,4,7-8,17-20H2,1-2H3,(H,37,38)(H,34,35,36).
What are the key properties of [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?
[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 has a molecular weight of 570.67 g/mol, XLogP of 5.91, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 54499069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).