2-[5-amino-8-(1-methyl-6-oxopyridazin-3-yl)-2-(pyridin-2-ylamino)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile

C22H16N10O — CID 175743348

IUPAC2-[5-amino-8-(1-methyl-6-oxopyridazin-3-yl)-2-(pyridin-2-ylamino)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile
SMILESCn1nc(-c2c(-c3ccccc3C#N)nc(N)n3nc(Nc4ccccn4)nc23)ccc1=O
InChIInChI=1S/C22H16N10O/c1-31-17(33)10-9-15(29-31)18-19(14-7-3-2-6-13(14)12-23)27-21(24)32-20(18)28-22(30-32)26-16-8-4-5-11-25-16/h2-11H,1H3,(H2,24,27)(H,25,26,30)
InChIKeyGATOOEFWTIFOGI-UHFFFAOYSA-N
MW436.44 g/mol
LogP2.14
Rot. Bonds4

About 2-[5-amino-8-(1-methyl-6-oxopyridazin-3-yl)-2-(pyridin-2-ylamino)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile

2-[5-amino-8-(1-methyl-6-oxopyridazin-3-yl)-2-(pyridin-2-ylamino)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile (PubChem CID 175743348) has the molecular formula C22H16N10O and a molecular weight of 436.44 g/mol. Its IUPAC name is 2-[5-amino-8-(1-methyl-6-oxopyridazin-3-yl)-2-(pyridin-2-ylamino)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile.

Molecular Properties

Compound Name2-[5-amino-8-(1-methyl-6-oxopyridazin-3-yl)-2-(pyridin-2-ylamino)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile
PubChem CID175743348
Molecular FormulaC22H16N10O
Molecular Weight436.44 g/mol
Exact Mass436.15
IUPAC Name2-[5-amino-8-(1-methyl-6-oxopyridazin-3-yl)-2-(pyridin-2-ylamino)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile
SMILESCn1nc(-c2c(-c3ccccc3C#N)nc(N)n3nc(Nc4ccccn4)nc23)ccc1=O
InChIInChI=1S/C22H16N10O/c1-31-17(33)10-9-15(29-31)18-19(14-7-3-2-6-13(14)12-23)27-21(24)32-20(18)28-22(30-32)26-16-8-4-5-11-25-16/h2-11H,1H3,(H2,24,27)(H,25,26,30)
InChIKeyGATOOEFWTIFOGI-UHFFFAOYSA-N
XLogP2.14
TPSA152.70 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.44
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 2-[5-amino-8-(1-methyl-6-oxopyridazin-3-yl)-2-(pyridin-2-ylamino)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile with MolForge

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Related Compounds

Zaleplon
CID 5719
3-cyclopropyl-5-phenyl-N-(pyridin-3-ylmethyl)pyrazolo(1,5-a)pyrimidin-7-amine
CID 10042950
N-((2-aminopyrimidin-5-yl)methyl)-5-(2,6-difluorophenyl)-3-ethylpyrazolo(1,5-a)pyrimidin-7-amine
CID 44629554
3-(6-{[(1s)-1-(4-Fluorophenyl)ethyl]amino}pyrimidin-4-Yl)pyrazolo[1,5-A]pyrimidin-2-Amine
CID 44159834
kinase inhibitor 2 [PMID: 30199702]
CID 134813913
4-[4-[3-Bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]benzamide
CID 137348547
4-(5-((Pyridin-3-ylmethyl)amino)pyrazolo[1,5-a]pyrimidin-3-yl)benzamide
CID 145994823
(R)-3-(6-(1-(4-fluorophenyl)butylamino)pyrimidin-4-yl)pyrazolo[1,5-a]pyrimidin-2-amine
CID 44159000
(R)-3-(6-(1-(4-fluorophenyl)-2-methylpropylamino)pyrimidin-4-yl)pyrazolo[1,5-a]pyrimidin-2-amine
CID 44159001
(R)-3-(6-(1-(4-fluorophenyl)ethylamino)pyrimidin-4-yl)pyrazolo[1,5-a]pyrimidin-2-amine
CID 44160207
Adenosine receptor antagonist 1
CID 156821369
5-[5-amino-7-(4-fluorophenyl)-2-[(5-fluoro-2-pyridinyl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1H-pyridin-2-one
CID 156821390

Frequently Asked Questions

What is the IUPAC name of 2-[5-amino-8-(1-methyl-6-oxopyridazin-3-yl)-2-(pyridin-2-ylamino)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile?
The IUPAC name of 2-[5-amino-8-(1-methyl-6-oxopyridazin-3-yl)-2-(pyridin-2-ylamino)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile (CID 175743348) is 2-[5-amino-8-(1-methyl-6-oxopyridazin-3-yl)-2-(pyridin-2-ylamino)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile.
What is the SMILES notation for 2-[5-amino-8-(1-methyl-6-oxopyridazin-3-yl)-2-(pyridin-2-ylamino)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile?
The canonical SMILES for 2-[5-amino-8-(1-methyl-6-oxopyridazin-3-yl)-2-(pyridin-2-ylamino)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile is Cn1nc(-c2c(-c3ccccc3C#N)nc(N)n3nc(Nc4ccccn4)nc23)ccc1=O.
What is the InChIKey of 2-[5-amino-8-(1-methyl-6-oxopyridazin-3-yl)-2-(pyridin-2-ylamino)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile?
The InChIKey is GATOOEFWTIFOGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N10O/c1-31-17(33)10-9-15(29-31)18-19(14-7-3-2-6-13(14)12-23)27-21(24)32-20(18)28-22(30-32)26-16-8-4-5-11-25-16/h2-11H,1H3,(H2,24,27)(H,25,26,30).
What are the key properties of 2-[5-amino-8-(1-methyl-6-oxopyridazin-3-yl)-2-(pyridin-2-ylamino)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile?
2-[5-amino-8-(1-methyl-6-oxopyridazin-3-yl)-2-(pyridin-2-ylamino)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile has a molecular weight of 436.44 g/mol, XLogP of 2.14, 4 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-amino-8-(1-methyl-6-oxopyridazin-3-yl)-2-(pyridin-2-ylamino)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile is sourced from PubChem (CID 175743348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).