2-[(2S,5R)-1-(6-benzyl-4,5-dimethylpyridazin-3-yl)-5-methyl-4-pyrazin-2-ylpiperazin-2-yl]propan-2-ol

C25H32N6O — CID 129379947

IUPAC2-[(2S,5R)-1-(6-benzyl-4,5-dimethylpyridazin-3-yl)-5-methyl-4-pyrazin-2-ylpiperazin-2-yl]propan-2-ol
SMILESCc1c(Cc2ccccc2)nnc(N2C[C@@H](C)N(c3cnccn3)C[C@H]2C(C)(C)O)c1C
InChIInChI=1S/C25H32N6O/c1-17-15-31(22(25(4,5)32)16-30(17)23-14-26-11-12-27-23)24-19(3)18(2)21(28-29-24)13-20-9-7-6-8-10-20/h6-12,14,17,22,32H,13,15-16H2,1-5H3/t17-,22+/m1/s1
InChIKeyJJAPLFVJHVKPEV-VGSWGCGISA-N
MW432.57 g/mol
LogP3.33
Rot. Bonds5

About 2-[(2S,5R)-1-(6-benzyl-4,5-dimethylpyridazin-3-yl)-5-methyl-4-pyrazin-2-ylpiperazin-2-yl]propan-2-ol

2-[(2S,5R)-1-(6-benzyl-4,5-dimethylpyridazin-3-yl)-5-methyl-4-pyrazin-2-ylpiperazin-2-yl]propan-2-ol (PubChem CID 129379947) has the molecular formula C25H32N6O and a molecular weight of 432.57 g/mol. Its IUPAC name is 2-[(2S,5R)-1-(6-benzyl-4,5-dimethylpyridazin-3-yl)-5-methyl-4-pyrazin-2-ylpiperazin-2-yl]propan-2-ol.

Molecular Properties

Compound Name2-[(2S,5R)-1-(6-benzyl-4,5-dimethylpyridazin-3-yl)-5-methyl-4-pyrazin-2-ylpiperazin-2-yl]propan-2-ol
PubChem CID129379947
Molecular FormulaC25H32N6O
Molecular Weight432.57 g/mol
Exact Mass432.26
IUPAC Name2-[(2S,5R)-1-(6-benzyl-4,5-dimethylpyridazin-3-yl)-5-methyl-4-pyrazin-2-ylpiperazin-2-yl]propan-2-ol
SMILESCc1c(Cc2ccccc2)nnc(N2C[C@@H](C)N(c3cnccn3)C[C@H]2C(C)(C)O)c1C
InChIInChI=1S/C25H32N6O/c1-17-15-31(22(25(4,5)32)16-30(17)23-14-26-11-12-27-23)24-19(3)18(2)21(28-29-24)13-20-9-7-6-8-10-20/h6-12,14,17,22,32H,13,15-16H2,1-5H3/t17-,22+/m1/s1
InChIKeyJJAPLFVJHVKPEV-VGSWGCGISA-N
XLogP3.33
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.57
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,5R)-1-(6-benzyl-4,5-dimethylpyridazin-3-yl)-5-methyl-4-pyrazin-2-ylpiperazin-2-yl]propan-2-ol?
The IUPAC name of 2-[(2S,5R)-1-(6-benzyl-4,5-dimethylpyridazin-3-yl)-5-methyl-4-pyrazin-2-ylpiperazin-2-yl]propan-2-ol (CID 129379947) is 2-[(2S,5R)-1-(6-benzyl-4,5-dimethylpyridazin-3-yl)-5-methyl-4-pyrazin-2-ylpiperazin-2-yl]propan-2-ol.
What is the SMILES notation for 2-[(2S,5R)-1-(6-benzyl-4,5-dimethylpyridazin-3-yl)-5-methyl-4-pyrazin-2-ylpiperazin-2-yl]propan-2-ol?
The canonical SMILES for 2-[(2S,5R)-1-(6-benzyl-4,5-dimethylpyridazin-3-yl)-5-methyl-4-pyrazin-2-ylpiperazin-2-yl]propan-2-ol is Cc1c(Cc2ccccc2)nnc(N2C[C@@H](C)N(c3cnccn3)C[C@H]2C(C)(C)O)c1C.
What is the InChIKey of 2-[(2S,5R)-1-(6-benzyl-4,5-dimethylpyridazin-3-yl)-5-methyl-4-pyrazin-2-ylpiperazin-2-yl]propan-2-ol?
The InChIKey is JJAPLFVJHVKPEV-VGSWGCGISA-N. The full InChI is InChI=1S/C25H32N6O/c1-17-15-31(22(25(4,5)32)16-30(17)23-14-26-11-12-27-23)24-19(3)18(2)21(28-29-24)13-20-9-7-6-8-10-20/h6-12,14,17,22,32H,13,15-16H2,1-5H3/t17-,22+/m1/s1.
What are the key properties of 2-[(2S,5R)-1-(6-benzyl-4,5-dimethylpyridazin-3-yl)-5-methyl-4-pyrazin-2-ylpiperazin-2-yl]propan-2-ol?
2-[(2S,5R)-1-(6-benzyl-4,5-dimethylpyridazin-3-yl)-5-methyl-4-pyrazin-2-ylpiperazin-2-yl]propan-2-ol has a molecular weight of 432.57 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,5R)-1-(6-benzyl-4,5-dimethylpyridazin-3-yl)-5-methyl-4-pyrazin-2-ylpiperazin-2-yl]propan-2-ol is sourced from PubChem (CID 129379947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).