2-[6-amino-5-(2-cyclobutylethynyl)pyridazin-3-yl]phenol;tert-butyl 4-nitrosopiperidine-1-carboxylate

C26H33N5O4 — CID 168901250

IUPAC2-[6-amino-5-(2-cyclobutylethynyl)pyridazin-3-yl]phenol;tert-butyl 4-nitrosopiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N=O)CC1.Nc1nnc(-c2ccccc2O)cc1C#CC1CCC1
InChIInChI=1S/C16H15N3O.C10H18N2O3/c17-16-12(9-8-11-4-3-5-11)10-14(18-19-16)13-6-1-2-7-15(13)20;1-10(2,3)15-9(13)12-6-4-8(11-14)5-7-12/h1-2,6-7,10-11,20H,3-5H2,(H2,17,19);8H,4-7H2,1-3H3
InChIKeyCIOSNMAVNRDZPN-UHFFFAOYSA-N
MW479.58 g/mol
LogP4.74
Rot. Bonds2

About 2-[6-amino-5-(2-cyclobutylethynyl)pyridazin-3-yl]phenol;tert-butyl 4-nitrosopiperidine-1-carboxylate

2-[6-amino-5-(2-cyclobutylethynyl)pyridazin-3-yl]phenol;tert-butyl 4-nitrosopiperidine-1-carboxylate (PubChem CID 168901250) has the molecular formula C26H33N5O4 and a molecular weight of 479.58 g/mol. Its IUPAC name is 2-[6-amino-5-(2-cyclobutylethynyl)pyridazin-3-yl]phenol;tert-butyl 4-nitrosopiperidine-1-carboxylate.

Molecular Properties

Compound Name2-[6-amino-5-(2-cyclobutylethynyl)pyridazin-3-yl]phenol;tert-butyl 4-nitrosopiperidine-1-carboxylate
PubChem CID168901250
Molecular FormulaC26H33N5O4
Molecular Weight479.58 g/mol
Exact Mass479.25
IUPAC Name2-[6-amino-5-(2-cyclobutylethynyl)pyridazin-3-yl]phenol;tert-butyl 4-nitrosopiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N=O)CC1.Nc1nnc(-c2ccccc2O)cc1C#CC1CCC1
InChIInChI=1S/C16H15N3O.C10H18N2O3/c17-16-12(9-8-11-4-3-5-11)10-14(18-19-16)13-6-1-2-7-15(13)20;1-10(2,3)15-9(13)12-6-4-8(11-14)5-7-12/h1-2,6-7,10-11,20H,3-5H2,(H2,17,19);8H,4-7H2,1-3H3
InChIKeyCIOSNMAVNRDZPN-UHFFFAOYSA-N
XLogP4.74
TPSA131.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.58
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

4-[2-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]ethynyl]cyclohexan-1-one
CID 170700225
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-[3-amino-6-(1H-pyrazol-5-yl)pyridazin-4-yl]piperidine-1-carboxylate
CID 155390752
tert-butyl 4-[2-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-4-pyridinyl]piperazine-1-carboxylate
CID 170625846
tert-butyl (3S)-3-[2-(2-amino-3-pyridinyl)ethynyl]piperidine-1-carboxylate
CID 67536639
4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperidine-1-carboxylic acid
CID 137045885
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-[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-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]but-2-ynyl]piperazine-1-carboxylate
CID 139545931
tert-butyl 4-[3-[2-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]ethoxy]cyclobutyl]oxypiperidine-1-carboxylate
CID 139546226
tert-butyl 4-[3-(2-hydroxyphenyl)-9H-pyridazino[3,4-b]indol-6-yl]piperidine-1-carboxylate
CID 156540164
tert-butyl 4-[2-(6-amino-3-pyridinyl)ethynyl]piperidine-1-carboxylate
CID 169087118

Frequently Asked Questions

What is the IUPAC name of 2-[6-amino-5-(2-cyclobutylethynyl)pyridazin-3-yl]phenol;tert-butyl 4-nitrosopiperidine-1-carboxylate?
The IUPAC name of 2-[6-amino-5-(2-cyclobutylethynyl)pyridazin-3-yl]phenol;tert-butyl 4-nitrosopiperidine-1-carboxylate (CID 168901250) is 2-[6-amino-5-(2-cyclobutylethynyl)pyridazin-3-yl]phenol;tert-butyl 4-nitrosopiperidine-1-carboxylate.
What is the SMILES notation for 2-[6-amino-5-(2-cyclobutylethynyl)pyridazin-3-yl]phenol;tert-butyl 4-nitrosopiperidine-1-carboxylate?
The canonical SMILES for 2-[6-amino-5-(2-cyclobutylethynyl)pyridazin-3-yl]phenol;tert-butyl 4-nitrosopiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(N=O)CC1.Nc1nnc(-c2ccccc2O)cc1C#CC1CCC1.
What is the InChIKey of 2-[6-amino-5-(2-cyclobutylethynyl)pyridazin-3-yl]phenol;tert-butyl 4-nitrosopiperidine-1-carboxylate?
The InChIKey is CIOSNMAVNRDZPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O.C10H18N2O3/c17-16-12(9-8-11-4-3-5-11)10-14(18-19-16)13-6-1-2-7-15(13)20;1-10(2,3)15-9(13)12-6-4-8(11-14)5-7-12/h1-2,6-7,10-11,20H,3-5H2,(H2,17,19);8H,4-7H2,1-3H3.
What are the key properties of 2-[6-amino-5-(2-cyclobutylethynyl)pyridazin-3-yl]phenol;tert-butyl 4-nitrosopiperidine-1-carboxylate?
2-[6-amino-5-(2-cyclobutylethynyl)pyridazin-3-yl]phenol;tert-butyl 4-nitrosopiperidine-1-carboxylate has a molecular weight of 479.58 g/mol, XLogP of 4.74, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-amino-5-(2-cyclobutylethynyl)pyridazin-3-yl]phenol;tert-butyl 4-nitrosopiperidine-1-carboxylate is sourced from PubChem (CID 168901250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).