7-(benzylamino)-5-benzylsulfanylpyrazolo[1,5-a]pyrimidine-6-carbonitrile

C21H17N5S — CID 21034645

IUPAC7-(benzylamino)-5-benzylsulfanylpyrazolo[1,5-a]pyrimidine-6-carbonitrile
SMILESN#Cc1c(SCc2ccccc2)nc2ccnn2c1NCc1ccccc1
InChIInChI=1S/C21H17N5S/c22-13-18-20(23-14-16-7-3-1-4-8-16)26-19(11-12-24-26)25-21(18)27-15-17-9-5-2-6-10-17/h1-12,23H,14-15H2
InChIKeyUTDOWFCOBHICIQ-UHFFFAOYSA-N
MW371.47 g/mol
LogP4.51
Rot. Bonds6

About 7-(benzylamino)-5-benzylsulfanylpyrazolo[1,5-a]pyrimidine-6-carbonitrile

7-(benzylamino)-5-benzylsulfanylpyrazolo[1,5-a]pyrimidine-6-carbonitrile (PubChem CID 21034645) has the molecular formula C21H17N5S and a molecular weight of 371.47 g/mol. Its IUPAC name is 7-(benzylamino)-5-benzylsulfanylpyrazolo[1,5-a]pyrimidine-6-carbonitrile.

Molecular Properties

Compound Name7-(benzylamino)-5-benzylsulfanylpyrazolo[1,5-a]pyrimidine-6-carbonitrile
PubChem CID21034645
Molecular FormulaC21H17N5S
Molecular Weight371.47 g/mol
Exact Mass371.12
IUPAC Name7-(benzylamino)-5-benzylsulfanylpyrazolo[1,5-a]pyrimidine-6-carbonitrile
SMILESN#Cc1c(SCc2ccccc2)nc2ccnn2c1NCc1ccccc1
InChIInChI=1S/C21H17N5S/c22-13-18-20(23-14-16-7-3-1-4-8-16)26-19(11-12-24-26)25-21(18)27-15-17-9-5-2-6-10-17/h1-12,23H,14-15H2
InChIKeyUTDOWFCOBHICIQ-UHFFFAOYSA-N
XLogP4.51
TPSA66.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.47
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

7-(benzylamino)-5-methylpyrazolo[1,5-a]pyrimidine-6-carbonitrile;molecular hydrogen
CID 158886833
5-methylsulfanyl-7-(phenylmethoxymethylamino)pyrazolo[1,5-a]pyrimidine-6-carbonitrile
CID 21034666
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
2-benzylsulfanyl-6-chloro-4-phenylpyridine-3,5-dicarbonitrile
CID 87084371
2-benzylsulfanyl-4-methylpyridine-3-carbonitrile
CID 5213146
5-methylsulfanyl-6-methylsulfonyl-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 21034754
4-(benzylamino)-2-ethylsulfanylquinoline-3-carbonitrile
CID 156777240
4-amino-6-benzylsulfanyl-2-methylsulfanylpyrimidine-5-carbonitrile
CID 135005337
2-amino-6-benzylsulfanyl-4-ethylpyridine-3,5-dicarbonitrile
CID 745538
4-(benzylamino)-2-benzylsulfanyl-6-(4-methylphenyl)pyrimidine-5-carbonitrile
CID 2767509
2-benzylsulfanyl-6-(4-bromophenyl)-4-phenylpyridine-3-carbonitrile
CID 3125938

Frequently Asked Questions

What is the IUPAC name of 7-(benzylamino)-5-benzylsulfanylpyrazolo[1,5-a]pyrimidine-6-carbonitrile?
The IUPAC name of 7-(benzylamino)-5-benzylsulfanylpyrazolo[1,5-a]pyrimidine-6-carbonitrile (CID 21034645) is 7-(benzylamino)-5-benzylsulfanylpyrazolo[1,5-a]pyrimidine-6-carbonitrile.
What is the SMILES notation for 7-(benzylamino)-5-benzylsulfanylpyrazolo[1,5-a]pyrimidine-6-carbonitrile?
The canonical SMILES for 7-(benzylamino)-5-benzylsulfanylpyrazolo[1,5-a]pyrimidine-6-carbonitrile is N#Cc1c(SCc2ccccc2)nc2ccnn2c1NCc1ccccc1.
What is the InChIKey of 7-(benzylamino)-5-benzylsulfanylpyrazolo[1,5-a]pyrimidine-6-carbonitrile?
The InChIKey is UTDOWFCOBHICIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5S/c22-13-18-20(23-14-16-7-3-1-4-8-16)26-19(11-12-24-26)25-21(18)27-15-17-9-5-2-6-10-17/h1-12,23H,14-15H2.
What are the key properties of 7-(benzylamino)-5-benzylsulfanylpyrazolo[1,5-a]pyrimidine-6-carbonitrile?
7-(benzylamino)-5-benzylsulfanylpyrazolo[1,5-a]pyrimidine-6-carbonitrile has a molecular weight of 371.47 g/mol, XLogP of 4.51, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(benzylamino)-5-benzylsulfanylpyrazolo[1,5-a]pyrimidine-6-carbonitrile is sourced from PubChem (CID 21034645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).