N-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]cyclobutyl]but-2-ynamide

C26H23N5O2 — CID 155578921

IUPACN-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]cyclobutyl]but-2-ynamide
SMILESCC#CC(=O)NC1CC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)nccc32)C1
InChIInChI=1S/C26H23N5O2/c1-2-6-23(32)29-18-15-19(16-18)31-22-13-14-28-26(27)24(22)25(30-31)17-9-11-21(12-10-17)33-20-7-4-3-5-8-20/h3-5,7-14,18-19H,15-16H2,1H3,(H2,27,28)(H,29,32)
InChIKeyNGEBVBXEENUVJJ-UHFFFAOYSA-N
MW437.50 g/mol
LogP4.32
Rot. Bonds5

About N-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]cyclobutyl]but-2-ynamide

N-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]cyclobutyl]but-2-ynamide (PubChem CID 155578921) has the molecular formula C26H23N5O2 and a molecular weight of 437.50 g/mol. Its IUPAC name is N-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]cyclobutyl]but-2-ynamide.

Molecular Properties

Compound NameN-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]cyclobutyl]but-2-ynamide
PubChem CID155578921
Molecular FormulaC26H23N5O2
Molecular Weight437.50 g/mol
Exact Mass437.19
IUPAC NameN-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]cyclobutyl]but-2-ynamide
SMILESCC#CC(=O)NC1CC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)nccc32)C1
InChIInChI=1S/C26H23N5O2/c1-2-6-23(32)29-18-15-19(16-18)31-22-13-14-28-26(27)24(22)25(30-31)17-9-11-21(12-10-17)33-20-7-4-3-5-8-20/h3-5,7-14,18-19H,15-16H2,1H3,(H2,27,28)(H,29,32)
InChIKeyNGEBVBXEENUVJJ-UHFFFAOYSA-N
XLogP4.32
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[4-amino-3-(4-benzoylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclobutyl]but-2-ynamide
CID 155578945
tert-butyl N-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclobutyl]carbamate
CID 126701846
7-[(but-2-ynoylamino)methyl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136983705
4-[(3S)-3-(but-2-ynoylamino)piperidin-1-yl]-6-(4-phenoxyphenyl)-1H-pyrrolo[3,2-c]pyridine-7-carboxamide
CID 171718787
N-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]-2-(dimethylamino)acetamide
CID 122432700
acetic acid;1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]azetidin-1-yl]-2-(methylamino)ethanone
CID 22347141
N-[(3R)-3-[5-amino-3-(4-phenoxyphenyl)pyrazol-1-yl]pyrrolidin-1-yl]but-2-ynamide
CID 141413548
1-[1-(4-aminophenyl)pyrrolidin-3-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 175363779
1-[3-(but-1-ynylamino)cyclohexyl]-3-(4-phenoxyphenyl)pyrrolo[3,2-c]pyridin-4-amine
CID 151810411
(Z)-N-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]-2-isocyano-4,4-dimethylpent-2-enamide
CID 123431413
1-(1-methylazetidin-3-yl)-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 163550222
1-[3-(4-methylpiperazin-1-yl)cyclobutyl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 22347356

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]cyclobutyl]but-2-ynamide?
The IUPAC name of N-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]cyclobutyl]but-2-ynamide (CID 155578921) is N-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]cyclobutyl]but-2-ynamide.
What is the SMILES notation for N-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]cyclobutyl]but-2-ynamide?
The canonical SMILES for N-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]cyclobutyl]but-2-ynamide is CC#CC(=O)NC1CC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)nccc32)C1.
What is the InChIKey of N-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]cyclobutyl]but-2-ynamide?
The InChIKey is NGEBVBXEENUVJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5O2/c1-2-6-23(32)29-18-15-19(16-18)31-22-13-14-28-26(27)24(22)25(30-31)17-9-11-21(12-10-17)33-20-7-4-3-5-8-20/h3-5,7-14,18-19H,15-16H2,1H3,(H2,27,28)(H,29,32).
What are the key properties of N-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]cyclobutyl]but-2-ynamide?
N-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]cyclobutyl]but-2-ynamide has a molecular weight of 437.50 g/mol, XLogP of 4.32, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]cyclobutyl]but-2-ynamide is sourced from PubChem (CID 155578921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).