2-[4-[[3-(1-benzofuran-2-yl)-1-benzylpyrazol-4-yl]methyl]piperazin-1-yl]pyrimidine

C27H26N6O — CID 25476967

IUPAC2-[4-[[3-(1-benzofuran-2-yl)-1-benzylpyrazol-4-yl]methyl]piperazin-1-yl]pyrimidine
SMILESc1ccc(Cn2cc(CN3CCN(c4ncccn4)CC3)c(-c3cc4ccccc4o3)n2)cc1
InChIInChI=1S/C27H26N6O/c1-2-7-21(8-3-1)18-33-20-23(26(30-33)25-17-22-9-4-5-10-24(22)34-25)19-31-13-15-32(16-14-31)27-28-11-6-12-29-27/h1-12,17,20H,13-16,18-19H2
InChIKeyDIVHGVCNVHBGKZ-UHFFFAOYSA-N
MW450.55 g/mol
LogP4.46
Rot. Bonds6

About 2-[4-[[3-(1-benzofuran-2-yl)-1-benzylpyrazol-4-yl]methyl]piperazin-1-yl]pyrimidine

2-[4-[[3-(1-benzofuran-2-yl)-1-benzylpyrazol-4-yl]methyl]piperazin-1-yl]pyrimidine (PubChem CID 25476967) has the molecular formula C27H26N6O and a molecular weight of 450.55 g/mol. Its IUPAC name is 2-[4-[[3-(1-benzofuran-2-yl)-1-benzylpyrazol-4-yl]methyl]piperazin-1-yl]pyrimidine.

Molecular Properties

Compound Name2-[4-[[3-(1-benzofuran-2-yl)-1-benzylpyrazol-4-yl]methyl]piperazin-1-yl]pyrimidine
PubChem CID25476967
Molecular FormulaC27H26N6O
Molecular Weight450.55 g/mol
Exact Mass450.22
IUPAC Name2-[4-[[3-(1-benzofuran-2-yl)-1-benzylpyrazol-4-yl]methyl]piperazin-1-yl]pyrimidine
SMILESc1ccc(Cn2cc(CN3CCN(c4ncccn4)CC3)c(-c3cc4ccccc4o3)n2)cc1
InChIInChI=1S/C27H26N6O/c1-2-7-21(8-3-1)18-33-20-23(26(30-33)25-17-22-9-4-5-10-24(22)34-25)19-31-13-15-32(16-14-31)27-28-11-6-12-29-27/h1-12,17,20H,13-16,18-19H2
InChIKeyDIVHGVCNVHBGKZ-UHFFFAOYSA-N
XLogP4.46
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.55
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-(1-benzofuran-2-yl)-1-benzylpyrazol-4-yl]methyl]piperazin-1-yl]pyrimidine?
The IUPAC name of 2-[4-[[3-(1-benzofuran-2-yl)-1-benzylpyrazol-4-yl]methyl]piperazin-1-yl]pyrimidine (CID 25476967) is 2-[4-[[3-(1-benzofuran-2-yl)-1-benzylpyrazol-4-yl]methyl]piperazin-1-yl]pyrimidine.
What is the SMILES notation for 2-[4-[[3-(1-benzofuran-2-yl)-1-benzylpyrazol-4-yl]methyl]piperazin-1-yl]pyrimidine?
The canonical SMILES for 2-[4-[[3-(1-benzofuran-2-yl)-1-benzylpyrazol-4-yl]methyl]piperazin-1-yl]pyrimidine is c1ccc(Cn2cc(CN3CCN(c4ncccn4)CC3)c(-c3cc4ccccc4o3)n2)cc1.
What is the InChIKey of 2-[4-[[3-(1-benzofuran-2-yl)-1-benzylpyrazol-4-yl]methyl]piperazin-1-yl]pyrimidine?
The InChIKey is DIVHGVCNVHBGKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6O/c1-2-7-21(8-3-1)18-33-20-23(26(30-33)25-17-22-9-4-5-10-24(22)34-25)19-31-13-15-32(16-14-31)27-28-11-6-12-29-27/h1-12,17,20H,13-16,18-19H2.
What are the key properties of 2-[4-[[3-(1-benzofuran-2-yl)-1-benzylpyrazol-4-yl]methyl]piperazin-1-yl]pyrimidine?
2-[4-[[3-(1-benzofuran-2-yl)-1-benzylpyrazol-4-yl]methyl]piperazin-1-yl]pyrimidine has a molecular weight of 450.55 g/mol, XLogP of 4.46, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-(1-benzofuran-2-yl)-1-benzylpyrazol-4-yl]methyl]piperazin-1-yl]pyrimidine is sourced from PubChem (CID 25476967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).