4-[5-(1-benzofuran-2-yl)-2-(4-fluorophenyl)-1H-imidazol-4-yl]-N-(2-phenylethyl)pyrimidin-2-amine

C29H22FN5O — CID 70104293

IUPAC4-[5-(1-benzofuran-2-yl)-2-(4-fluorophenyl)-1H-imidazol-4-yl]-N-(2-phenylethyl)pyrimidin-2-amine
SMILESFc1ccc(-c2nc(-c3ccnc(NCCc4ccccc4)n3)c(-c3cc4ccccc4o3)[nH]2)cc1
InChIInChI=1S/C29H22FN5O/c30-22-12-10-20(11-13-22)28-34-26(27(35-28)25-18-21-8-4-5-9-24(21)36-25)23-15-17-32-29(33-23)31-16-14-19-6-2-1-3-7-19/h1-13,15,17-18H,14,16H2,(H,34,35)(H,31,32,33)
InChIKeyVCVYTTDKHBGVNH-UHFFFAOYSA-N
MW475.53 g/mol
LogP6.74
Rot. Bonds7

About 4-[5-(1-benzofuran-2-yl)-2-(4-fluorophenyl)-1H-imidazol-4-yl]-N-(2-phenylethyl)pyrimidin-2-amine

4-[5-(1-benzofuran-2-yl)-2-(4-fluorophenyl)-1H-imidazol-4-yl]-N-(2-phenylethyl)pyrimidin-2-amine (PubChem CID 70104293) has the molecular formula C29H22FN5O and a molecular weight of 475.53 g/mol. Its IUPAC name is 4-[5-(1-benzofuran-2-yl)-2-(4-fluorophenyl)-1H-imidazol-4-yl]-N-(2-phenylethyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[5-(1-benzofuran-2-yl)-2-(4-fluorophenyl)-1H-imidazol-4-yl]-N-(2-phenylethyl)pyrimidin-2-amine
PubChem CID70104293
Molecular FormulaC29H22FN5O
Molecular Weight475.53 g/mol
Exact Mass475.18
IUPAC Name4-[5-(1-benzofuran-2-yl)-2-(4-fluorophenyl)-1H-imidazol-4-yl]-N-(2-phenylethyl)pyrimidin-2-amine
SMILESFc1ccc(-c2nc(-c3ccnc(NCCc4ccccc4)n3)c(-c3cc4ccccc4o3)[nH]2)cc1
InChIInChI=1S/C29H22FN5O/c30-22-12-10-20(11-13-22)28-34-26(27(35-28)25-18-21-8-4-5-9-24(21)36-25)23-15-17-32-29(33-23)31-16-14-19-6-2-1-3-7-19/h1-13,15,17-18H,14,16H2,(H,34,35)(H,31,32,33)
InChIKeyVCVYTTDKHBGVNH-UHFFFAOYSA-N
XLogP6.74
TPSA79.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.53
LogP ≤ 56.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(1-benzofuran-2-yl)-2-(4-fluorophenyl)-1H-imidazol-4-yl]-N-(2-phenylethyl)pyrimidin-2-amine?
The IUPAC name of 4-[5-(1-benzofuran-2-yl)-2-(4-fluorophenyl)-1H-imidazol-4-yl]-N-(2-phenylethyl)pyrimidin-2-amine (CID 70104293) is 4-[5-(1-benzofuran-2-yl)-2-(4-fluorophenyl)-1H-imidazol-4-yl]-N-(2-phenylethyl)pyrimidin-2-amine.
What is the SMILES notation for 4-[5-(1-benzofuran-2-yl)-2-(4-fluorophenyl)-1H-imidazol-4-yl]-N-(2-phenylethyl)pyrimidin-2-amine?
The canonical SMILES for 4-[5-(1-benzofuran-2-yl)-2-(4-fluorophenyl)-1H-imidazol-4-yl]-N-(2-phenylethyl)pyrimidin-2-amine is Fc1ccc(-c2nc(-c3ccnc(NCCc4ccccc4)n3)c(-c3cc4ccccc4o3)[nH]2)cc1.
What is the InChIKey of 4-[5-(1-benzofuran-2-yl)-2-(4-fluorophenyl)-1H-imidazol-4-yl]-N-(2-phenylethyl)pyrimidin-2-amine?
The InChIKey is VCVYTTDKHBGVNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22FN5O/c30-22-12-10-20(11-13-22)28-34-26(27(35-28)25-18-21-8-4-5-9-24(21)36-25)23-15-17-32-29(33-23)31-16-14-19-6-2-1-3-7-19/h1-13,15,17-18H,14,16H2,(H,34,35)(H,31,32,33).
What are the key properties of 4-[5-(1-benzofuran-2-yl)-2-(4-fluorophenyl)-1H-imidazol-4-yl]-N-(2-phenylethyl)pyrimidin-2-amine?
4-[5-(1-benzofuran-2-yl)-2-(4-fluorophenyl)-1H-imidazol-4-yl]-N-(2-phenylethyl)pyrimidin-2-amine has a molecular weight of 475.53 g/mol, XLogP of 6.74, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(1-benzofuran-2-yl)-2-(4-fluorophenyl)-1H-imidazol-4-yl]-N-(2-phenylethyl)pyrimidin-2-amine is sourced from PubChem (CID 70104293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).