1-benzyl-6-methylsulfanyl-3-phenyl-N-prop-2-enylpyrazolo[3,4-d]pyrimidin-4-amine

C22H21N5S — CID 72722037

IUPAC1-benzyl-6-methylsulfanyl-3-phenyl-N-prop-2-enylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESC=CCNc1nc(SC)nc2c1c(-c1ccccc1)nn2Cc1ccccc1
InChIInChI=1S/C22H21N5S/c1-3-14-23-20-18-19(17-12-8-5-9-13-17)26-27(15-16-10-6-4-7-11-16)21(18)25-22(24-20)28-2/h3-13H,1,14-15H2,2H3,(H,23,24,25)
InChIKeyGANUJWDQJHILMZ-UHFFFAOYSA-N
MW387.51 g/mol
LogP4.86
Rot. Bonds7

About 1-benzyl-6-methylsulfanyl-3-phenyl-N-prop-2-enylpyrazolo[3,4-d]pyrimidin-4-amine

1-benzyl-6-methylsulfanyl-3-phenyl-N-prop-2-enylpyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 72722037) has the molecular formula C22H21N5S and a molecular weight of 387.51 g/mol. Its IUPAC name is 1-benzyl-6-methylsulfanyl-3-phenyl-N-prop-2-enylpyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-benzyl-6-methylsulfanyl-3-phenyl-N-prop-2-enylpyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID72722037
Molecular FormulaC22H21N5S
Molecular Weight387.51 g/mol
Exact Mass387.15
IUPAC Name1-benzyl-6-methylsulfanyl-3-phenyl-N-prop-2-enylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESC=CCNc1nc(SC)nc2c1c(-c1ccccc1)nn2Cc1ccccc1
InChIInChI=1S/C22H21N5S/c1-3-14-23-20-18-19(17-12-8-5-9-13-17)26-27(15-16-10-6-4-7-11-16)21(18)25-22(24-20)28-2/h3-13H,1,14-15H2,2H3,(H,23,24,25)
InChIKeyGANUJWDQJHILMZ-UHFFFAOYSA-N
XLogP4.86
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.51
LogP ≤ 54.86
H-Bond Donors ≤ 51
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 1-benzyl-6-methylsulfanyl-3-phenyl-N-prop-2-enylpyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-benzyl-6-methylsulfanyl-3-phenyl-N-prop-2-enylpyrazolo[3,4-d]pyrimidin-4-amine (CID 72722037) is 1-benzyl-6-methylsulfanyl-3-phenyl-N-prop-2-enylpyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-benzyl-6-methylsulfanyl-3-phenyl-N-prop-2-enylpyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-benzyl-6-methylsulfanyl-3-phenyl-N-prop-2-enylpyrazolo[3,4-d]pyrimidin-4-amine is C=CCNc1nc(SC)nc2c1c(-c1ccccc1)nn2Cc1ccccc1.
What is the InChIKey of 1-benzyl-6-methylsulfanyl-3-phenyl-N-prop-2-enylpyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is GANUJWDQJHILMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5S/c1-3-14-23-20-18-19(17-12-8-5-9-13-17)26-27(15-16-10-6-4-7-11-16)21(18)25-22(24-20)28-2/h3-13H,1,14-15H2,2H3,(H,23,24,25).
What are the key properties of 1-benzyl-6-methylsulfanyl-3-phenyl-N-prop-2-enylpyrazolo[3,4-d]pyrimidin-4-amine?
1-benzyl-6-methylsulfanyl-3-phenyl-N-prop-2-enylpyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 387.51 g/mol, XLogP of 4.86, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-6-methylsulfanyl-3-phenyl-N-prop-2-enylpyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 72722037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).