2-N,7-N-dimethyl-3-phenylsulfanylpyrazolo[1,5-a]pyrimidine-2,5,7-triamine

C14H16N6S — CID 130451853

IUPAC2-N,7-N-dimethyl-3-phenylsulfanylpyrazolo[1,5-a]pyrimidine-2,5,7-triamine
SMILESCNc1nn2c(NC)cc(N)nc2c1Sc1ccccc1
InChIInChI=1S/C14H16N6S/c1-16-11-8-10(15)18-14-12(13(17-2)19-20(11)14)21-9-6-4-3-5-7-9/h3-8,16H,1-2H3,(H2,15,18)(H,17,19)
InChIKeyJYPWRMOQKQIEQM-UHFFFAOYSA-N
MW300.39 g/mol
LogP2.55
Rot. Bonds4

About 2-N,7-N-dimethyl-3-phenylsulfanylpyrazolo[1,5-a]pyrimidine-2,5,7-triamine

2-N,7-N-dimethyl-3-phenylsulfanylpyrazolo[1,5-a]pyrimidine-2,5,7-triamine (PubChem CID 130451853) has the molecular formula C14H16N6S and a molecular weight of 300.39 g/mol. Its IUPAC name is 2-N,7-N-dimethyl-3-phenylsulfanylpyrazolo[1,5-a]pyrimidine-2,5,7-triamine.

Molecular Properties

Compound Name2-N,7-N-dimethyl-3-phenylsulfanylpyrazolo[1,5-a]pyrimidine-2,5,7-triamine
PubChem CID130451853
Molecular FormulaC14H16N6S
Molecular Weight300.39 g/mol
Exact Mass300.12
IUPAC Name2-N,7-N-dimethyl-3-phenylsulfanylpyrazolo[1,5-a]pyrimidine-2,5,7-triamine
SMILESCNc1nn2c(NC)cc(N)nc2c1Sc1ccccc1
InChIInChI=1S/C14H16N6S/c1-16-11-8-10(15)18-14-12(13(17-2)19-20(11)14)21-9-6-4-3-5-7-9/h3-8,16H,1-2H3,(H2,15,18)(H,17,19)
InChIKeyJYPWRMOQKQIEQM-UHFFFAOYSA-N
XLogP2.55
TPSA80.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.39
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-N,7-N-dimethyl-3-phenylsulfanylpyrazolo[1,5-a]pyrimidine-2,5,7-triamine?
The IUPAC name of 2-N,7-N-dimethyl-3-phenylsulfanylpyrazolo[1,5-a]pyrimidine-2,5,7-triamine (CID 130451853) is 2-N,7-N-dimethyl-3-phenylsulfanylpyrazolo[1,5-a]pyrimidine-2,5,7-triamine.
What is the SMILES notation for 2-N,7-N-dimethyl-3-phenylsulfanylpyrazolo[1,5-a]pyrimidine-2,5,7-triamine?
The canonical SMILES for 2-N,7-N-dimethyl-3-phenylsulfanylpyrazolo[1,5-a]pyrimidine-2,5,7-triamine is CNc1nn2c(NC)cc(N)nc2c1Sc1ccccc1.
What is the InChIKey of 2-N,7-N-dimethyl-3-phenylsulfanylpyrazolo[1,5-a]pyrimidine-2,5,7-triamine?
The InChIKey is JYPWRMOQKQIEQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N6S/c1-16-11-8-10(15)18-14-12(13(17-2)19-20(11)14)21-9-6-4-3-5-7-9/h3-8,16H,1-2H3,(H2,15,18)(H,17,19).
What are the key properties of 2-N,7-N-dimethyl-3-phenylsulfanylpyrazolo[1,5-a]pyrimidine-2,5,7-triamine?
2-N,7-N-dimethyl-3-phenylsulfanylpyrazolo[1,5-a]pyrimidine-2,5,7-triamine has a molecular weight of 300.39 g/mol, XLogP of 2.55, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,7-N-dimethyl-3-phenylsulfanylpyrazolo[1,5-a]pyrimidine-2,5,7-triamine is sourced from PubChem (CID 130451853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).