2-[6-amino-5-[1-[(2R)-4-(3-piperidin-4-yloxycyclobutyl)but-3-yn-2-yl]pyrazol-4-yl]pyridazin-3-yl]phenol

C26H30N6O2 — CID 139531289

IUPAC2-[6-amino-5-[1-[(2R)-4-(3-piperidin-4-yloxycyclobutyl)but-3-yn-2-yl]pyrazol-4-yl]pyridazin-3-yl]phenol
SMILESC[C@H](C#CC1CC(OC2CCNCC2)C1)n1cc(-c2cc(-c3ccccc3O)nnc2N)cn1
InChIInChI=1S/C26H30N6O2/c1-17(6-7-18-12-21(13-18)34-20-8-10-28-11-9-20)32-16-19(15-29-32)23-14-24(30-31-26(23)27)22-4-2-3-5-25(22)33/h2-5,14-18,20-21,28,33H,8-13H2,1H3,(H2,27,31)/t17-,18?,21?/m1/s1
InChIKeyJIQNTIROMGCWMZ-MPQSDHOMSA-N
MW458.57 g/mol
LogP3.41
Rot. Bonds5

About 2-[6-amino-5-[1-[(2R)-4-(3-piperidin-4-yloxycyclobutyl)but-3-yn-2-yl]pyrazol-4-yl]pyridazin-3-yl]phenol

2-[6-amino-5-[1-[(2R)-4-(3-piperidin-4-yloxycyclobutyl)but-3-yn-2-yl]pyrazol-4-yl]pyridazin-3-yl]phenol (PubChem CID 139531289) has the molecular formula C26H30N6O2 and a molecular weight of 458.57 g/mol. Its IUPAC name is 2-[6-amino-5-[1-[(2R)-4-(3-piperidin-4-yloxycyclobutyl)but-3-yn-2-yl]pyrazol-4-yl]pyridazin-3-yl]phenol.

Molecular Properties

Compound Name2-[6-amino-5-[1-[(2R)-4-(3-piperidin-4-yloxycyclobutyl)but-3-yn-2-yl]pyrazol-4-yl]pyridazin-3-yl]phenol
PubChem CID139531289
Molecular FormulaC26H30N6O2
Molecular Weight458.57 g/mol
Exact Mass458.24
IUPAC Name2-[6-amino-5-[1-[(2R)-4-(3-piperidin-4-yloxycyclobutyl)but-3-yn-2-yl]pyrazol-4-yl]pyridazin-3-yl]phenol
SMILESC[C@H](C#CC1CC(OC2CCNCC2)C1)n1cc(-c2cc(-c3ccccc3O)nnc2N)cn1
InChIInChI=1S/C26H30N6O2/c1-17(6-7-18-12-21(13-18)34-20-8-10-28-11-9-20)32-16-19(15-29-32)23-14-24(30-31-26(23)27)22-4-2-3-5-25(22)33/h2-5,14-18,20-21,28,33H,8-13H2,1H3,(H2,27,31)/t17-,18?,21?/m1/s1
InChIKeyJIQNTIROMGCWMZ-MPQSDHOMSA-N
XLogP3.41
TPSA111.11 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.57
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[6-amino-5-[4-[4-(3-piperidin-4-yloxycyclobutyl)but-3-yn-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]pyridazin-3-yl]phenol
CID 146339767
tert-butyl 4-[3-[2-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]ethoxy]cyclobutyl]oxypiperidine-1-carboxylate
CID 139546226
2-[3-[5-[1-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]ethyl]-2-pyridinyl]propoxy]acetic acid
CID 146340006
2-(6-amino-5-propan-2-ylpyridazin-3-yl)phenol
CID 137029503
2-[6-amino-5-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyridazin-3-yl]phenol
CID 175422586
(2S,4R)-1-[(2R)-2-[3-[4-[[4-[3-[(3R)-3-[4-[3-amino-6-(2-hydroxyphenyl)-1,2-dihydropyridazin-4-yl]pyrazol-1-yl]but-1-ynyl]cyclobutyl]oxypiperidin-1-yl]methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-(4-cyanophenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide
CID 146340198
2-[[5-[1-[4-[3-amino-6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]pyrazol-1-yl]ethyl]-2-pyridinyl]oxy]ethanol
CID 139531077
2-[6-amino-5-[2-methylpropyl(propyl)amino]pyridazin-3-yl]phenol;ethane;4-methyl-2-piperidin-4-yloxypyridine
CID 163401680
2-[6-amino-5-[1-(5-piperidin-1-ylpent-2-ynyl)pyrazol-4-yl]pyridazin-3-yl]phenol
CID 159652390
2-[4-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]piperidin-1-yl]phenyl]acetamide;ethane
CID 155740707
tert-butyl (3R)-3-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]methyl]piperidine-1-carboxylate
CID 155740342
2-(6-pyrrolidin-3-yloxypyridazin-3-yl)phenol
CID 175959585

Frequently Asked Questions

What is the IUPAC name of 2-[6-amino-5-[1-[(2R)-4-(3-piperidin-4-yloxycyclobutyl)but-3-yn-2-yl]pyrazol-4-yl]pyridazin-3-yl]phenol?
The IUPAC name of 2-[6-amino-5-[1-[(2R)-4-(3-piperidin-4-yloxycyclobutyl)but-3-yn-2-yl]pyrazol-4-yl]pyridazin-3-yl]phenol (CID 139531289) is 2-[6-amino-5-[1-[(2R)-4-(3-piperidin-4-yloxycyclobutyl)but-3-yn-2-yl]pyrazol-4-yl]pyridazin-3-yl]phenol.
What is the SMILES notation for 2-[6-amino-5-[1-[(2R)-4-(3-piperidin-4-yloxycyclobutyl)but-3-yn-2-yl]pyrazol-4-yl]pyridazin-3-yl]phenol?
The canonical SMILES for 2-[6-amino-5-[1-[(2R)-4-(3-piperidin-4-yloxycyclobutyl)but-3-yn-2-yl]pyrazol-4-yl]pyridazin-3-yl]phenol is C[C@H](C#CC1CC(OC2CCNCC2)C1)n1cc(-c2cc(-c3ccccc3O)nnc2N)cn1.
What is the InChIKey of 2-[6-amino-5-[1-[(2R)-4-(3-piperidin-4-yloxycyclobutyl)but-3-yn-2-yl]pyrazol-4-yl]pyridazin-3-yl]phenol?
The InChIKey is JIQNTIROMGCWMZ-MPQSDHOMSA-N. The full InChI is InChI=1S/C26H30N6O2/c1-17(6-7-18-12-21(13-18)34-20-8-10-28-11-9-20)32-16-19(15-29-32)23-14-24(30-31-26(23)27)22-4-2-3-5-25(22)33/h2-5,14-18,20-21,28,33H,8-13H2,1H3,(H2,27,31)/t17-,18?,21?/m1/s1.
What are the key properties of 2-[6-amino-5-[1-[(2R)-4-(3-piperidin-4-yloxycyclobutyl)but-3-yn-2-yl]pyrazol-4-yl]pyridazin-3-yl]phenol?
2-[6-amino-5-[1-[(2R)-4-(3-piperidin-4-yloxycyclobutyl)but-3-yn-2-yl]pyrazol-4-yl]pyridazin-3-yl]phenol has a molecular weight of 458.57 g/mol, XLogP of 3.41, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-amino-5-[1-[(2R)-4-(3-piperidin-4-yloxycyclobutyl)but-3-yn-2-yl]pyrazol-4-yl]pyridazin-3-yl]phenol is sourced from PubChem (CID 139531289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).