2-[ethyl-(3-formylpyrazolo[1,5-a]pyrimidin-5-yl)amino]-3-[2-(methylamino)ethoxy]benzonitrile

C19H20N6O2 — CID 142523191

IUPAC2-[ethyl-(3-formylpyrazolo[1,5-a]pyrimidin-5-yl)amino]-3-[2-(methylamino)ethoxy]benzonitrile
SMILESCCN(c1ccn2ncc(C=O)c2n1)c1c(C#N)cccc1OCCNC
InChIInChI=1S/C19H20N6O2/c1-3-24(17-7-9-25-19(23-17)15(13-26)12-22-25)18-14(11-20)5-4-6-16(18)27-10-8-21-2/h4-7,9,12-13,21H,3,8,10H2,1-2H3
InChIKeyXGYIQZRAXDSAGO-UHFFFAOYSA-N
MW364.41 g/mol
LogP2.17
Rot. Bonds8

About 2-[ethyl-(3-formylpyrazolo[1,5-a]pyrimidin-5-yl)amino]-3-[2-(methylamino)ethoxy]benzonitrile

2-[ethyl-(3-formylpyrazolo[1,5-a]pyrimidin-5-yl)amino]-3-[2-(methylamino)ethoxy]benzonitrile (PubChem CID 142523191) has the molecular formula C19H20N6O2 and a molecular weight of 364.41 g/mol. Its IUPAC name is 2-[ethyl-(3-formylpyrazolo[1,5-a]pyrimidin-5-yl)amino]-3-[2-(methylamino)ethoxy]benzonitrile.

Molecular Properties

Compound Name2-[ethyl-(3-formylpyrazolo[1,5-a]pyrimidin-5-yl)amino]-3-[2-(methylamino)ethoxy]benzonitrile
PubChem CID142523191
Molecular FormulaC19H20N6O2
Molecular Weight364.41 g/mol
Exact Mass364.16
IUPAC Name2-[ethyl-(3-formylpyrazolo[1,5-a]pyrimidin-5-yl)amino]-3-[2-(methylamino)ethoxy]benzonitrile
SMILESCCN(c1ccn2ncc(C=O)c2n1)c1c(C#N)cccc1OCCNC
InChIInChI=1S/C19H20N6O2/c1-3-24(17-7-9-25-19(23-17)15(13-26)12-22-25)18-14(11-20)5-4-6-16(18)27-10-8-21-2/h4-7,9,12-13,21H,3,8,10H2,1-2H3
InChIKeyXGYIQZRAXDSAGO-UHFFFAOYSA-N
XLogP2.17
TPSA95.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-[3-bromo-5-fluoro-2-[2-(methylamino)ethoxy]anilino]pyrazolo[1,5-a]pyrimidine-3-carbaldehyde
CID 134220513
N-methyl-2-(2-methyl-3-nitrophenoxy)ethanamine
CID 43437970
5-piperidin-1-ylpyrazolo[1,5-a]pyrimidine-3-carbaldehyde
CID 134386283
5-ethoxypyrazolo[1,5-a]pyrimidine-3-carboxylic acid;2-(4-fluorophenoxy)-N-methylethanamine
CID 144894162
5-[[2-[3,3-difluoro-2-(methylamino)propoxy]-5-fluorophenyl]methylamino]pyrazolo[1,5-a]pyrimidine-3-carbaldehyde
CID 145224684
6-[2-(methylamino)ethoxy]pyridine-3-carbonitrile
CID 62349619
2-[2-(ethylamino)ethoxy]-5-methylbenzonitrile
CID 107931973
2-butoxy-5-[2-[(2,4-dimethylbenzimidazol-1-yl)amino]ethyl]benzonitrile
CID 134115708
5-[(2R)-2-[2-(2-aminoethoxy)-5-fluorophenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbaldehyde
CID 86691735
N-[3-(3-cyanopyrazolo[1,5-a]pyrimidin-5-yl)phenyl]-N-ethylacetamide;methane
CID 159810489
3-butoxybenzene-1,2-dicarbonitrile
CID 18469841
3-formyl-2-(2-methoxyethoxy)benzonitrile
CID 177016506

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-(3-formylpyrazolo[1,5-a]pyrimidin-5-yl)amino]-3-[2-(methylamino)ethoxy]benzonitrile?
The IUPAC name of 2-[ethyl-(3-formylpyrazolo[1,5-a]pyrimidin-5-yl)amino]-3-[2-(methylamino)ethoxy]benzonitrile (CID 142523191) is 2-[ethyl-(3-formylpyrazolo[1,5-a]pyrimidin-5-yl)amino]-3-[2-(methylamino)ethoxy]benzonitrile.
What is the SMILES notation for 2-[ethyl-(3-formylpyrazolo[1,5-a]pyrimidin-5-yl)amino]-3-[2-(methylamino)ethoxy]benzonitrile?
The canonical SMILES for 2-[ethyl-(3-formylpyrazolo[1,5-a]pyrimidin-5-yl)amino]-3-[2-(methylamino)ethoxy]benzonitrile is CCN(c1ccn2ncc(C=O)c2n1)c1c(C#N)cccc1OCCNC.
What is the InChIKey of 2-[ethyl-(3-formylpyrazolo[1,5-a]pyrimidin-5-yl)amino]-3-[2-(methylamino)ethoxy]benzonitrile?
The InChIKey is XGYIQZRAXDSAGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O2/c1-3-24(17-7-9-25-19(23-17)15(13-26)12-22-25)18-14(11-20)5-4-6-16(18)27-10-8-21-2/h4-7,9,12-13,21H,3,8,10H2,1-2H3.
What are the key properties of 2-[ethyl-(3-formylpyrazolo[1,5-a]pyrimidin-5-yl)amino]-3-[2-(methylamino)ethoxy]benzonitrile?
2-[ethyl-(3-formylpyrazolo[1,5-a]pyrimidin-5-yl)amino]-3-[2-(methylamino)ethoxy]benzonitrile has a molecular weight of 364.41 g/mol, XLogP of 2.17, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl-(3-formylpyrazolo[1,5-a]pyrimidin-5-yl)amino]-3-[2-(methylamino)ethoxy]benzonitrile is sourced from PubChem (CID 142523191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).