5-(2-aminoethylsulfanyl)-3-cyclobutyl-N-[(4-pyrazol-1-ylphenyl)methyl]-2H-pyrazolo[4,3-d]pyrimidin-7-amine

C21H24N8S — CID 164513408

IUPAC5-(2-aminoethylsulfanyl)-3-cyclobutyl-N-[(4-pyrazol-1-ylphenyl)methyl]-2H-pyrazolo[4,3-d]pyrimidin-7-amine
SMILESNCCSc1nc(NCc2ccc(-n3cccn3)cc2)c2n[nH]c(C3CCC3)c2n1
InChIInChI=1S/C21H24N8S/c22-9-12-30-21-25-18-17(15-3-1-4-15)27-28-19(18)20(26-21)23-13-14-5-7-16(8-6-14)29-11-2-10-24-29/h2,5-8,10-11,15H,1,3-4,9,12-13,22H2,(H,27,28)(H,23,25,26)
InChIKeyMJACTWDJXKRKAV-UHFFFAOYSA-N
MW420.55 g/mol
LogP3.47
Rot. Bonds8

About 5-(2-aminoethylsulfanyl)-3-cyclobutyl-N-[(4-pyrazol-1-ylphenyl)methyl]-2H-pyrazolo[4,3-d]pyrimidin-7-amine

5-(2-aminoethylsulfanyl)-3-cyclobutyl-N-[(4-pyrazol-1-ylphenyl)methyl]-2H-pyrazolo[4,3-d]pyrimidin-7-amine (PubChem CID 164513408) has the molecular formula C21H24N8S and a molecular weight of 420.55 g/mol. Its IUPAC name is 5-(2-aminoethylsulfanyl)-3-cyclobutyl-N-[(4-pyrazol-1-ylphenyl)methyl]-2H-pyrazolo[4,3-d]pyrimidin-7-amine.

Molecular Properties

Compound Name5-(2-aminoethylsulfanyl)-3-cyclobutyl-N-[(4-pyrazol-1-ylphenyl)methyl]-2H-pyrazolo[4,3-d]pyrimidin-7-amine
PubChem CID164513408
Molecular FormulaC21H24N8S
Molecular Weight420.55 g/mol
Exact Mass420.18
IUPAC Name5-(2-aminoethylsulfanyl)-3-cyclobutyl-N-[(4-pyrazol-1-ylphenyl)methyl]-2H-pyrazolo[4,3-d]pyrimidin-7-amine
SMILESNCCSc1nc(NCc2ccc(-n3cccn3)cc2)c2n[nH]c(C3CCC3)c2n1
InChIInChI=1S/C21H24N8S/c22-9-12-30-21-25-18-17(15-3-1-4-15)27-28-19(18)20(26-21)23-13-14-5-7-16(8-6-14)29-11-2-10-24-29/h2,5-8,10-11,15H,1,3-4,9,12-13,22H2,(H,27,28)(H,23,25,26)
InChIKeyMJACTWDJXKRKAV-UHFFFAOYSA-N
XLogP3.47
TPSA110.33 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.55
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-(2-aminoethylsulfanyl)-3-cyclobutyl-N-[(4-pyrazol-1-ylphenyl)methyl]-2H-pyrazolo[4,3-d]pyrimidin-7-amine?
The IUPAC name of 5-(2-aminoethylsulfanyl)-3-cyclobutyl-N-[(4-pyrazol-1-ylphenyl)methyl]-2H-pyrazolo[4,3-d]pyrimidin-7-amine (CID 164513408) is 5-(2-aminoethylsulfanyl)-3-cyclobutyl-N-[(4-pyrazol-1-ylphenyl)methyl]-2H-pyrazolo[4,3-d]pyrimidin-7-amine.
What is the SMILES notation for 5-(2-aminoethylsulfanyl)-3-cyclobutyl-N-[(4-pyrazol-1-ylphenyl)methyl]-2H-pyrazolo[4,3-d]pyrimidin-7-amine?
The canonical SMILES for 5-(2-aminoethylsulfanyl)-3-cyclobutyl-N-[(4-pyrazol-1-ylphenyl)methyl]-2H-pyrazolo[4,3-d]pyrimidin-7-amine is NCCSc1nc(NCc2ccc(-n3cccn3)cc2)c2n[nH]c(C3CCC3)c2n1.
What is the InChIKey of 5-(2-aminoethylsulfanyl)-3-cyclobutyl-N-[(4-pyrazol-1-ylphenyl)methyl]-2H-pyrazolo[4,3-d]pyrimidin-7-amine?
The InChIKey is MJACTWDJXKRKAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N8S/c22-9-12-30-21-25-18-17(15-3-1-4-15)27-28-19(18)20(26-21)23-13-14-5-7-16(8-6-14)29-11-2-10-24-29/h2,5-8,10-11,15H,1,3-4,9,12-13,22H2,(H,27,28)(H,23,25,26).
What are the key properties of 5-(2-aminoethylsulfanyl)-3-cyclobutyl-N-[(4-pyrazol-1-ylphenyl)methyl]-2H-pyrazolo[4,3-d]pyrimidin-7-amine?
5-(2-aminoethylsulfanyl)-3-cyclobutyl-N-[(4-pyrazol-1-ylphenyl)methyl]-2H-pyrazolo[4,3-d]pyrimidin-7-amine has a molecular weight of 420.55 g/mol, XLogP of 3.47, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-aminoethylsulfanyl)-3-cyclobutyl-N-[(4-pyrazol-1-ylphenyl)methyl]-2H-pyrazolo[4,3-d]pyrimidin-7-amine is sourced from PubChem (CID 164513408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).