4-prop-2-enylsulfanyl-1-(pyridin-4-ylmethyl)pyrazolo[5,4-d]pyrimidine

C14H13N5S — CID 16729528

IUPAC4-prop-2-enylsulfanyl-1-(pyridin-4-ylmethyl)pyrazolo[5,4-d]pyrimidine
SMILESC=CCSc1ncnc2c1cnn2Cc1ccncc1
InChIInChI=1S/C14H13N5S/c1-2-7-20-14-12-8-18-19(13(12)16-10-17-14)9-11-3-5-15-6-4-11/h2-6,8,10H,1,7,9H2
InChIKeyACYGNBNLROJPSJ-UHFFFAOYSA-N
MW283.36 g/mol
LogP2.55
Rot. Bonds5

About 4-prop-2-enylsulfanyl-1-(pyridin-4-ylmethyl)pyrazolo[5,4-d]pyrimidine

4-prop-2-enylsulfanyl-1-(pyridin-4-ylmethyl)pyrazolo[5,4-d]pyrimidine (PubChem CID 16729528) has the molecular formula C14H13N5S and a molecular weight of 283.36 g/mol. Its IUPAC name is 4-prop-2-enylsulfanyl-1-(pyridin-4-ylmethyl)pyrazolo[5,4-d]pyrimidine.

Molecular Properties

Compound Name4-prop-2-enylsulfanyl-1-(pyridin-4-ylmethyl)pyrazolo[5,4-d]pyrimidine
PubChem CID16729528
Molecular FormulaC14H13N5S
Molecular Weight283.36 g/mol
Exact Mass283.09
IUPAC Name4-prop-2-enylsulfanyl-1-(pyridin-4-ylmethyl)pyrazolo[5,4-d]pyrimidine
SMILESC=CCSc1ncnc2c1cnn2Cc1ccncc1
InChIInChI=1S/C14H13N5S/c1-2-7-20-14-12-8-18-19(13(12)16-10-17-14)9-11-3-5-15-6-4-11/h2-6,8,10H,1,7,9H2
InChIKeyACYGNBNLROJPSJ-UHFFFAOYSA-N
XLogP2.55
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.36
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-prop-2-enylsulfanyl-1-(pyridin-4-ylmethyl)pyrazolo[5,4-d]pyrimidine?
The IUPAC name of 4-prop-2-enylsulfanyl-1-(pyridin-4-ylmethyl)pyrazolo[5,4-d]pyrimidine (CID 16729528) is 4-prop-2-enylsulfanyl-1-(pyridin-4-ylmethyl)pyrazolo[5,4-d]pyrimidine.
What is the SMILES notation for 4-prop-2-enylsulfanyl-1-(pyridin-4-ylmethyl)pyrazolo[5,4-d]pyrimidine?
The canonical SMILES for 4-prop-2-enylsulfanyl-1-(pyridin-4-ylmethyl)pyrazolo[5,4-d]pyrimidine is C=CCSc1ncnc2c1cnn2Cc1ccncc1.
What is the InChIKey of 4-prop-2-enylsulfanyl-1-(pyridin-4-ylmethyl)pyrazolo[5,4-d]pyrimidine?
The InChIKey is ACYGNBNLROJPSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5S/c1-2-7-20-14-12-8-18-19(13(12)16-10-17-14)9-11-3-5-15-6-4-11/h2-6,8,10H,1,7,9H2.
What are the key properties of 4-prop-2-enylsulfanyl-1-(pyridin-4-ylmethyl)pyrazolo[5,4-d]pyrimidine?
4-prop-2-enylsulfanyl-1-(pyridin-4-ylmethyl)pyrazolo[5,4-d]pyrimidine has a molecular weight of 283.36 g/mol, XLogP of 2.55, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-prop-2-enylsulfanyl-1-(pyridin-4-ylmethyl)pyrazolo[5,4-d]pyrimidine is sourced from PubChem (CID 16729528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).