[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-2-methylpiperazin-1-yl]-(2-phenylcyclopropyl)methanone

C25H27N5O2 — CID 137029522

IUPAC[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-2-methylpiperazin-1-yl]-(2-phenylcyclopropyl)methanone
SMILESCC1CN(c2cc(-c3ccccc3O)nnc2N)CCN1C(=O)C1CC1c1ccccc1
InChIInChI=1S/C25H27N5O2/c1-16-15-29(22-14-21(27-28-24(22)26)18-9-5-6-10-23(18)31)11-12-30(16)25(32)20-13-19(20)17-7-3-2-4-8-17/h2-10,14,16,19-20,31H,11-13,15H2,1H3,(H2,26,28)
InChIKeyDTHWXEZIYQVRES-UHFFFAOYSA-N
MW429.52 g/mol
LogP3.27
Rot. Bonds4

About [4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-2-methylpiperazin-1-yl]-(2-phenylcyclopropyl)methanone

[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-2-methylpiperazin-1-yl]-(2-phenylcyclopropyl)methanone (PubChem CID 137029522) has the molecular formula C25H27N5O2 and a molecular weight of 429.52 g/mol. Its IUPAC name is [4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-2-methylpiperazin-1-yl]-(2-phenylcyclopropyl)methanone.

Molecular Properties

Compound Name[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-2-methylpiperazin-1-yl]-(2-phenylcyclopropyl)methanone
PubChem CID137029522
Molecular FormulaC25H27N5O2
Molecular Weight429.52 g/mol
Exact Mass429.22
IUPAC Name[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-2-methylpiperazin-1-yl]-(2-phenylcyclopropyl)methanone
SMILESCC1CN(c2cc(-c3ccccc3O)nnc2N)CCN1C(=O)C1CC1c1ccccc1
InChIInChI=1S/C25H27N5O2/c1-16-15-29(22-14-21(27-28-24(22)26)18-9-5-6-10-23(18)31)11-12-30(16)25(32)20-13-19(20)17-7-3-2-4-8-17/h2-10,14,16,19-20,31H,11-13,15H2,1H3,(H2,26,28)
InChIKeyDTHWXEZIYQVRES-UHFFFAOYSA-N
XLogP3.27
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-2-methylpiperazin-1-yl]-(2-phenylcyclopropyl)methanone?
The IUPAC name of [4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-2-methylpiperazin-1-yl]-(2-phenylcyclopropyl)methanone (CID 137029522) is [4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-2-methylpiperazin-1-yl]-(2-phenylcyclopropyl)methanone.
What is the SMILES notation for [4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-2-methylpiperazin-1-yl]-(2-phenylcyclopropyl)methanone?
The canonical SMILES for [4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-2-methylpiperazin-1-yl]-(2-phenylcyclopropyl)methanone is CC1CN(c2cc(-c3ccccc3O)nnc2N)CCN1C(=O)C1CC1c1ccccc1.
What is the InChIKey of [4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-2-methylpiperazin-1-yl]-(2-phenylcyclopropyl)methanone?
The InChIKey is DTHWXEZIYQVRES-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O2/c1-16-15-29(22-14-21(27-28-24(22)26)18-9-5-6-10-23(18)31)11-12-30(16)25(32)20-13-19(20)17-7-3-2-4-8-17/h2-10,14,16,19-20,31H,11-13,15H2,1H3,(H2,26,28).
What are the key properties of [4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-2-methylpiperazin-1-yl]-(2-phenylcyclopropyl)methanone?
[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-2-methylpiperazin-1-yl]-(2-phenylcyclopropyl)methanone has a molecular weight of 429.52 g/mol, XLogP of 3.27, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-2-methylpiperazin-1-yl]-(2-phenylcyclopropyl)methanone is sourced from PubChem (CID 137029522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).