3-but-2-ynyl-5-phenyl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine

C22H19N5 — CID 21067225

IUPAC3-but-2-ynyl-5-phenyl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
SMILESCC#CCc1cnn2c(NCc3cccnc3)cc(-c3ccccc3)nc12
InChIInChI=1S/C22H19N5/c1-2-3-9-19-16-25-27-21(24-15-17-8-7-12-23-14-17)13-20(26-22(19)27)18-10-5-4-6-11-18/h4-8,10-14,16,24H,9,15H2,1H3
InChIKeyDMCYOIGSFPMYSO-UHFFFAOYSA-N
MW353.43 g/mol
LogP3.97
Rot. Bonds5

About 3-but-2-ynyl-5-phenyl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine

3-but-2-ynyl-5-phenyl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 21067225) has the molecular formula C22H19N5 and a molecular weight of 353.43 g/mol. Its IUPAC name is 3-but-2-ynyl-5-phenyl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name3-but-2-ynyl-5-phenyl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
PubChem CID21067225
Molecular FormulaC22H19N5
Molecular Weight353.43 g/mol
Exact Mass353.16
IUPAC Name3-but-2-ynyl-5-phenyl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
SMILESCC#CCc1cnn2c(NCc3cccnc3)cc(-c3ccccc3)nc12
InChIInChI=1S/C22H19N5/c1-2-3-9-19-16-25-27-21(24-15-17-8-7-12-23-14-17)13-20(26-22(19)27)18-10-5-4-6-11-18/h4-8,10-14,16,24H,9,15H2,1H3
InChIKeyDMCYOIGSFPMYSO-UHFFFAOYSA-N
XLogP3.97
TPSA55.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.43
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-methanimidoyl-5-phenyl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 136623427
3-phenyl-5-propan-2-yl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 4974468
3-bromo-5-(2-bromophenyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 21066638
4-[[(3-ethyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl]-1H-pyridin-2-one
CID 11221666
CID 89023491
CID 89023491
1-[4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]pyridin-1-ium-1-yl]ethanone
CID 58828967
N-(3H-benzimidazol-5-ylmethyl)-3-ethyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
CID 21067401
CID 89365529
CID 89365529
CID 70878905
CID 70878905
3-bromo-7-chloro-5-phenylpyrazolo[1,5-a]pyrimidine;3-bromo-5-phenyl-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 158192871
ethanol;3-ethyl-5-piperidin-1-yl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 145499610
N-[(6-amino-3-pyridinyl)methyl]-3-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
CID 143441491

Frequently Asked Questions

What is the IUPAC name of 3-but-2-ynyl-5-phenyl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 3-but-2-ynyl-5-phenyl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine (CID 21067225) is 3-but-2-ynyl-5-phenyl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 3-but-2-ynyl-5-phenyl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 3-but-2-ynyl-5-phenyl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine is CC#CCc1cnn2c(NCc3cccnc3)cc(-c3ccccc3)nc12.
What is the InChIKey of 3-but-2-ynyl-5-phenyl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is DMCYOIGSFPMYSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5/c1-2-3-9-19-16-25-27-21(24-15-17-8-7-12-23-14-17)13-20(26-22(19)27)18-10-5-4-6-11-18/h4-8,10-14,16,24H,9,15H2,1H3.
What are the key properties of 3-but-2-ynyl-5-phenyl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
3-but-2-ynyl-5-phenyl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 353.43 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-2-ynyl-5-phenyl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 21067225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).