5-methylsulfanyl-7-(phenylmethoxymethylamino)pyrazolo[1,5-a]pyrimidine-6-carbonitrile

C16H15N5OS — CID 21034666

IUPAC5-methylsulfanyl-7-(phenylmethoxymethylamino)pyrazolo[1,5-a]pyrimidine-6-carbonitrile
SMILESCSc1nc2ccnn2c(NCOCc2ccccc2)c1C#N
InChIInChI=1S/C16H15N5OS/c1-23-16-13(9-17)15(21-14(20-16)7-8-19-21)18-11-22-10-12-5-3-2-4-6-12/h2-8,18H,10-11H2,1H3
InChIKeyIHQQIHGPMOHLNM-UHFFFAOYSA-N
MW325.40 g/mol
LogP2.91
Rot. Bonds6

About 5-methylsulfanyl-7-(phenylmethoxymethylamino)pyrazolo[1,5-a]pyrimidine-6-carbonitrile

5-methylsulfanyl-7-(phenylmethoxymethylamino)pyrazolo[1,5-a]pyrimidine-6-carbonitrile (PubChem CID 21034666) has the molecular formula C16H15N5OS and a molecular weight of 325.40 g/mol. Its IUPAC name is 5-methylsulfanyl-7-(phenylmethoxymethylamino)pyrazolo[1,5-a]pyrimidine-6-carbonitrile.

Molecular Properties

Compound Name5-methylsulfanyl-7-(phenylmethoxymethylamino)pyrazolo[1,5-a]pyrimidine-6-carbonitrile
PubChem CID21034666
Molecular FormulaC16H15N5OS
Molecular Weight325.40 g/mol
Exact Mass325.10
IUPAC Name5-methylsulfanyl-7-(phenylmethoxymethylamino)pyrazolo[1,5-a]pyrimidine-6-carbonitrile
SMILESCSc1nc2ccnn2c(NCOCc2ccccc2)c1C#N
InChIInChI=1S/C16H15N5OS/c1-23-16-13(9-17)15(21-14(20-16)7-8-19-21)18-11-22-10-12-5-3-2-4-6-12/h2-8,18H,10-11H2,1H3
InChIKeyIHQQIHGPMOHLNM-UHFFFAOYSA-N
XLogP2.91
TPSA75.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.40
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

7-(benzylamino)-5-benzylsulfanylpyrazolo[1,5-a]pyrimidine-6-carbonitrile
CID 21034645
7-(benzylamino)-5-methylpyrazolo[1,5-a]pyrimidine-6-carbonitrile;molecular hydrogen
CID 158886833
7-(benzylamino)-2,5-bis(methylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile
CID 21034644
2-methyl-5-methylsulfanyl-7-(pyridin-4-ylmethylamino)pyrazolo[1,5-a]pyrimidine-6-carbonitrile
CID 21034764
7-anilino-2-methyl-5-methylsulfanylpyrazolo[1,5-a]pyrimidine-6-carbonitrile
CID 21034639
5-(3-methoxyphenyl)-7-(2-pyridin-4-ylethylamino)pyrazolo[1,5-a]pyrimidine-6-carbonitrile
CID 11667828
7-(3-cyanoanilino)-5-methylsulfanylpyrazolo[1,5-a]pyrimidine-6-carboxylic acid
CID 21034607
6-benzyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonitrile
CID 13352866
5-methylsulfanyl-6-methylsulfonyl-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 21034754
2-(2-phenylmethoxyethylamino)pyridine-3-carbonitrile
CID 154733870
7-(3-cyanoanilino)-2-methyl-5-methylsulfanylpyrazolo[1,5-a]pyrimidine-6-carbonitrile
CID 21034608
4-(4-methyl-3-phenylmethoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588192

Frequently Asked Questions

What is the IUPAC name of 5-methylsulfanyl-7-(phenylmethoxymethylamino)pyrazolo[1,5-a]pyrimidine-6-carbonitrile?
The IUPAC name of 5-methylsulfanyl-7-(phenylmethoxymethylamino)pyrazolo[1,5-a]pyrimidine-6-carbonitrile (CID 21034666) is 5-methylsulfanyl-7-(phenylmethoxymethylamino)pyrazolo[1,5-a]pyrimidine-6-carbonitrile.
What is the SMILES notation for 5-methylsulfanyl-7-(phenylmethoxymethylamino)pyrazolo[1,5-a]pyrimidine-6-carbonitrile?
The canonical SMILES for 5-methylsulfanyl-7-(phenylmethoxymethylamino)pyrazolo[1,5-a]pyrimidine-6-carbonitrile is CSc1nc2ccnn2c(NCOCc2ccccc2)c1C#N.
What is the InChIKey of 5-methylsulfanyl-7-(phenylmethoxymethylamino)pyrazolo[1,5-a]pyrimidine-6-carbonitrile?
The InChIKey is IHQQIHGPMOHLNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5OS/c1-23-16-13(9-17)15(21-14(20-16)7-8-19-21)18-11-22-10-12-5-3-2-4-6-12/h2-8,18H,10-11H2,1H3.
What are the key properties of 5-methylsulfanyl-7-(phenylmethoxymethylamino)pyrazolo[1,5-a]pyrimidine-6-carbonitrile?
5-methylsulfanyl-7-(phenylmethoxymethylamino)pyrazolo[1,5-a]pyrimidine-6-carbonitrile has a molecular weight of 325.40 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylsulfanyl-7-(phenylmethoxymethylamino)pyrazolo[1,5-a]pyrimidine-6-carbonitrile is sourced from PubChem (CID 21034666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).