tert-butyl 4-[2-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-4-pyridinyl]piperazine-1-carboxylate

C24H28N6O3 — CID 170625846

IUPACtert-butyl 4-[2-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-4-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccnc(-c3cc(-c4ccccc4O)nnc3N)c2)CC1
InChIInChI=1S/C24H28N6O3/c1-24(2,3)33-23(32)30-12-10-29(11-13-30)16-8-9-26-19(14-16)18-15-20(27-28-22(18)25)17-6-4-5-7-21(17)31/h4-9,14-15,31H,10-13H2,1-3H3,(H2,25,28)
InChIKeyQYABUUQBVGZULZ-UHFFFAOYSA-N
MW448.53 g/mol
LogP3.55
Rot. Bonds3

About tert-butyl 4-[2-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-4-pyridinyl]piperazine-1-carboxylate

tert-butyl 4-[2-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-4-pyridinyl]piperazine-1-carboxylate (PubChem CID 170625846) has the molecular formula C24H28N6O3 and a molecular weight of 448.53 g/mol. Its IUPAC name is tert-butyl 4-[2-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-4-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-4-pyridinyl]piperazine-1-carboxylate
PubChem CID170625846
Molecular FormulaC24H28N6O3
Molecular Weight448.53 g/mol
Exact Mass448.22
IUPAC Nametert-butyl 4-[2-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-4-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccnc(-c3cc(-c4ccccc4O)nnc3N)c2)CC1
InChIInChI=1S/C24H28N6O3/c1-24(2,3)33-23(32)30-12-10-29(11-13-30)16-8-9-26-19(14-16)18-15-20(27-28-22(18)25)17-6-4-5-7-21(17)31/h4-9,14-15,31H,10-13H2,1-3H3,(H2,25,28)
InChIKeyQYABUUQBVGZULZ-UHFFFAOYSA-N
XLogP3.55
TPSA117.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.53
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

tert-butyl 4-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]piperazine-1-carboxylate
CID 163401436
tert-butyl 4-[2-[2,6-bis(phenylmethoxy)-3-pyridinyl]-4-pyridinyl]piperazine-1-carboxylate
CID 167463324
1-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]ethanone;ethane
CID 160949822
tert-butyl 4-[2-(chloromethoxycarbonyl)-4-pyridinyl]piperazine-1-carboxylate
CID 165438967
tert-butyl 3-[2-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-1,4-diazepan-1-yl]pyrimidin-2-yl]ethynyl]azetidine-1-carboxylate
CID 170628404
tert-butyl 4-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]but-2-ynyl]piperazine-1-carboxylate
CID 139545931
tert-butyl 4-(2-chloro-4-pyridinyl)-1,4-diazepane-1-carboxylate
CID 103694307
2-amino-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 36995546
tert-butyl 4-(3-pyrrolidin-1-ylphenyl)-1,4-diazepane-1-carboxylate
CID 163229877
tert-butyl (3R)-3-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]methyl]piperidine-1-carboxylate
CID 155740342
tert-butyl 4-(3,4-diaminophenyl)-1,4-diazepane-1-carboxylate
CID 22272464
tert-butyl 4-[[1-[4-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]methyl]-2-fluorophenyl]piperidin-4-yl]methyl]piperazine-1-carboxylate
CID 168968757

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-4-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-4-pyridinyl]piperazine-1-carboxylate (CID 170625846) is tert-butyl 4-[2-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-4-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-4-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-4-pyridinyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccnc(-c3cc(-c4ccccc4O)nnc3N)c2)CC1.
What is the InChIKey of tert-butyl 4-[2-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-4-pyridinyl]piperazine-1-carboxylate?
The InChIKey is QYABUUQBVGZULZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O3/c1-24(2,3)33-23(32)30-12-10-29(11-13-30)16-8-9-26-19(14-16)18-15-20(27-28-22(18)25)17-6-4-5-7-21(17)31/h4-9,14-15,31H,10-13H2,1-3H3,(H2,25,28).
What are the key properties of tert-butyl 4-[2-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-4-pyridinyl]piperazine-1-carboxylate?
tert-butyl 4-[2-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-4-pyridinyl]piperazine-1-carboxylate has a molecular weight of 448.53 g/mol, XLogP of 3.55, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-4-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 170625846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).