5-(2-imidazol-1-ylethylsulfanyl)-3-propan-2-yl-N-[(4-pyridin-2-ylphenyl)methyl]-2H-pyrazolo[4,3-d]pyrimidin-7-amine

C25H26N8S — CID 155532342

IUPAC5-(2-imidazol-1-ylethylsulfanyl)-3-propan-2-yl-N-[(4-pyridin-2-ylphenyl)methyl]-2H-pyrazolo[4,3-d]pyrimidin-7-amine
SMILESCC(C)c1[nH]nc2c(NCc3ccc(-c4ccccn4)cc3)nc(SCCn3ccnc3)nc12
InChIInChI=1S/C25H26N8S/c1-17(2)21-22-23(32-31-21)24(30-25(29-22)34-14-13-33-12-11-26-16-33)28-15-18-6-8-19(9-7-18)20-5-3-4-10-27-20/h3-12,16-17H,13-15H2,1-2H3,(H,31,32)(H,28,29,30)
InChIKeyVEPCZXPXJFTKRC-UHFFFAOYSA-N
MW470.61 g/mol
LogP5.14
Rot. Bonds9

About 5-(2-imidazol-1-ylethylsulfanyl)-3-propan-2-yl-N-[(4-pyridin-2-ylphenyl)methyl]-2H-pyrazolo[4,3-d]pyrimidin-7-amine

5-(2-imidazol-1-ylethylsulfanyl)-3-propan-2-yl-N-[(4-pyridin-2-ylphenyl)methyl]-2H-pyrazolo[4,3-d]pyrimidin-7-amine (PubChem CID 155532342) has the molecular formula C25H26N8S and a molecular weight of 470.61 g/mol. Its IUPAC name is 5-(2-imidazol-1-ylethylsulfanyl)-3-propan-2-yl-N-[(4-pyridin-2-ylphenyl)methyl]-2H-pyrazolo[4,3-d]pyrimidin-7-amine.

Molecular Properties

Compound Name5-(2-imidazol-1-ylethylsulfanyl)-3-propan-2-yl-N-[(4-pyridin-2-ylphenyl)methyl]-2H-pyrazolo[4,3-d]pyrimidin-7-amine
PubChem CID155532342
Molecular FormulaC25H26N8S
Molecular Weight470.61 g/mol
Exact Mass470.20
IUPAC Name5-(2-imidazol-1-ylethylsulfanyl)-3-propan-2-yl-N-[(4-pyridin-2-ylphenyl)methyl]-2H-pyrazolo[4,3-d]pyrimidin-7-amine
SMILESCC(C)c1[nH]nc2c(NCc3ccc(-c4ccccn4)cc3)nc(SCCn3ccnc3)nc12
InChIInChI=1S/C25H26N8S/c1-17(2)21-22-23(32-31-21)24(30-25(29-22)34-14-13-33-12-11-26-16-33)28-15-18-6-8-19(9-7-18)20-5-3-4-10-27-20/h3-12,16-17H,13-15H2,1-2H3,(H,31,32)(H,28,29,30)
InChIKeyVEPCZXPXJFTKRC-UHFFFAOYSA-N
XLogP5.14
TPSA97.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.61
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5-(2-imidazol-1-ylethylsulfanyl)-3-propan-2-yl-N-[(4-pyridin-2-ylphenyl)methyl]-2H-pyrazolo[4,3-d]pyrimidin-7-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(2-imidazol-1-ylethylsulfanyl)-3-propan-2-yl-N-[(4-pyridin-2-ylphenyl)methyl]-2H-pyrazolo[4,3-d]pyrimidin-7-amine?
The IUPAC name of 5-(2-imidazol-1-ylethylsulfanyl)-3-propan-2-yl-N-[(4-pyridin-2-ylphenyl)methyl]-2H-pyrazolo[4,3-d]pyrimidin-7-amine (CID 155532342) is 5-(2-imidazol-1-ylethylsulfanyl)-3-propan-2-yl-N-[(4-pyridin-2-ylphenyl)methyl]-2H-pyrazolo[4,3-d]pyrimidin-7-amine.
What is the SMILES notation for 5-(2-imidazol-1-ylethylsulfanyl)-3-propan-2-yl-N-[(4-pyridin-2-ylphenyl)methyl]-2H-pyrazolo[4,3-d]pyrimidin-7-amine?
The canonical SMILES for 5-(2-imidazol-1-ylethylsulfanyl)-3-propan-2-yl-N-[(4-pyridin-2-ylphenyl)methyl]-2H-pyrazolo[4,3-d]pyrimidin-7-amine is CC(C)c1[nH]nc2c(NCc3ccc(-c4ccccn4)cc3)nc(SCCn3ccnc3)nc12.
What is the InChIKey of 5-(2-imidazol-1-ylethylsulfanyl)-3-propan-2-yl-N-[(4-pyridin-2-ylphenyl)methyl]-2H-pyrazolo[4,3-d]pyrimidin-7-amine?
The InChIKey is VEPCZXPXJFTKRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N8S/c1-17(2)21-22-23(32-31-21)24(30-25(29-22)34-14-13-33-12-11-26-16-33)28-15-18-6-8-19(9-7-18)20-5-3-4-10-27-20/h3-12,16-17H,13-15H2,1-2H3,(H,31,32)(H,28,29,30).
What are the key properties of 5-(2-imidazol-1-ylethylsulfanyl)-3-propan-2-yl-N-[(4-pyridin-2-ylphenyl)methyl]-2H-pyrazolo[4,3-d]pyrimidin-7-amine?
5-(2-imidazol-1-ylethylsulfanyl)-3-propan-2-yl-N-[(4-pyridin-2-ylphenyl)methyl]-2H-pyrazolo[4,3-d]pyrimidin-7-amine has a molecular weight of 470.61 g/mol, XLogP of 5.14, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-imidazol-1-ylethylsulfanyl)-3-propan-2-yl-N-[(4-pyridin-2-ylphenyl)methyl]-2H-pyrazolo[4,3-d]pyrimidin-7-amine is sourced from PubChem (CID 155532342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).