2-[5-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]pyrazin-2-yl]propan-2-ol

C26H28N6O — CID 59240671

IUPAC2-[5-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]pyrazin-2-yl]propan-2-ol
SMILESCC(C)(O)c1cnc(N2CCN(c3nnc(Cc4ccccc4)c4ccccc34)CC2)cn1
InChIInChI=1S/C26H28N6O/c1-26(2,33)23-17-28-24(18-27-23)31-12-14-32(15-13-31)25-21-11-7-6-10-20(21)22(29-30-25)16-19-8-4-3-5-9-19/h3-11,17-18,33H,12-16H2,1-2H3
InChIKeyHOWZKZVHFZMVDO-UHFFFAOYSA-N
MW440.55 g/mol
LogP3.56
Rot. Bonds5

About 2-[5-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]pyrazin-2-yl]propan-2-ol

2-[5-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]pyrazin-2-yl]propan-2-ol (PubChem CID 59240671) has the molecular formula C26H28N6O and a molecular weight of 440.55 g/mol. Its IUPAC name is 2-[5-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]pyrazin-2-yl]propan-2-ol.

Molecular Properties

Compound Name2-[5-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]pyrazin-2-yl]propan-2-ol
PubChem CID59240671
Molecular FormulaC26H28N6O
Molecular Weight440.55 g/mol
Exact Mass440.23
IUPAC Name2-[5-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]pyrazin-2-yl]propan-2-ol
SMILESCC(C)(O)c1cnc(N2CCN(c3nnc(Cc4ccccc4)c4ccccc34)CC2)cn1
InChIInChI=1S/C26H28N6O/c1-26(2,33)23-17-28-24(18-27-23)31-12-14-32(15-13-31)25-21-11-7-6-10-20(21)22(29-30-25)16-19-8-4-3-5-9-19/h3-11,17-18,33H,12-16H2,1-2H3
InChIKeyHOWZKZVHFZMVDO-UHFFFAOYSA-N
XLogP3.56
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.55
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]pyrazin-2-yl]propan-2-ol?
The IUPAC name of 2-[5-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]pyrazin-2-yl]propan-2-ol (CID 59240671) is 2-[5-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]pyrazin-2-yl]propan-2-ol.
What is the SMILES notation for 2-[5-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]pyrazin-2-yl]propan-2-ol?
The canonical SMILES for 2-[5-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]pyrazin-2-yl]propan-2-ol is CC(C)(O)c1cnc(N2CCN(c3nnc(Cc4ccccc4)c4ccccc34)CC2)cn1.
What is the InChIKey of 2-[5-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]pyrazin-2-yl]propan-2-ol?
The InChIKey is HOWZKZVHFZMVDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O/c1-26(2,33)23-17-28-24(18-27-23)31-12-14-32(15-13-31)25-21-11-7-6-10-20(21)22(29-30-25)16-19-8-4-3-5-9-19/h3-11,17-18,33H,12-16H2,1-2H3.
What are the key properties of 2-[5-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]pyrazin-2-yl]propan-2-ol?
2-[5-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]pyrazin-2-yl]propan-2-ol has a molecular weight of 440.55 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]pyrazin-2-yl]propan-2-ol is sourced from PubChem (CID 59240671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).