6-(cyclohexylmethyl)-1-pentan-3-yl-7H-pyrazolo[5,4-d]pyrimidine-4-thione

C17H26N4S — CID 135492456

IUPAC6-(cyclohexylmethyl)-1-pentan-3-yl-7H-pyrazolo[5,4-d]pyrimidine-4-thione
SMILESCCC(CC)n1ncc2c(=S)nc(CC3CCCCC3)[nH]c21
InChIInChI=1S/C17H26N4S/c1-3-13(4-2)21-16-14(11-18-21)17(22)20-15(19-16)10-12-8-6-5-7-9-12/h11-13H,3-10H2,1-2H3,(H,19,20,22)
InChIKeyPHBFLKWXWNOHHC-UHFFFAOYSA-N
MW318.49 g/mol
LogP4.97
Rot. Bonds5

About 6-(cyclohexylmethyl)-1-pentan-3-yl-7H-pyrazolo[5,4-d]pyrimidine-4-thione

6-(cyclohexylmethyl)-1-pentan-3-yl-7H-pyrazolo[5,4-d]pyrimidine-4-thione (PubChem CID 135492456) has the molecular formula C17H26N4S and a molecular weight of 318.49 g/mol. Its IUPAC name is 6-(cyclohexylmethyl)-1-pentan-3-yl-7H-pyrazolo[5,4-d]pyrimidine-4-thione.

Molecular Properties

Compound Name6-(cyclohexylmethyl)-1-pentan-3-yl-7H-pyrazolo[5,4-d]pyrimidine-4-thione
PubChem CID135492456
Molecular FormulaC17H26N4S
Molecular Weight318.49 g/mol
Exact Mass318.19
IUPAC Name6-(cyclohexylmethyl)-1-pentan-3-yl-7H-pyrazolo[5,4-d]pyrimidine-4-thione
SMILESCCC(CC)n1ncc2c(=S)nc(CC3CCCCC3)[nH]c21
InChIInChI=1S/C17H26N4S/c1-3-13(4-2)21-16-14(11-18-21)17(22)20-15(19-16)10-12-8-6-5-7-9-12/h11-13H,3-10H2,1-2H3,(H,19,20,22)
InChIKeyPHBFLKWXWNOHHC-UHFFFAOYSA-N
XLogP4.97
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.49
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(cyclohexylmethyl)-1-pentan-3-yl-7H-pyrazolo[5,4-d]pyrimidine-4-thione?
The IUPAC name of 6-(cyclohexylmethyl)-1-pentan-3-yl-7H-pyrazolo[5,4-d]pyrimidine-4-thione (CID 135492456) is 6-(cyclohexylmethyl)-1-pentan-3-yl-7H-pyrazolo[5,4-d]pyrimidine-4-thione.
What is the SMILES notation for 6-(cyclohexylmethyl)-1-pentan-3-yl-7H-pyrazolo[5,4-d]pyrimidine-4-thione?
The canonical SMILES for 6-(cyclohexylmethyl)-1-pentan-3-yl-7H-pyrazolo[5,4-d]pyrimidine-4-thione is CCC(CC)n1ncc2c(=S)nc(CC3CCCCC3)[nH]c21.
What is the InChIKey of 6-(cyclohexylmethyl)-1-pentan-3-yl-7H-pyrazolo[5,4-d]pyrimidine-4-thione?
The InChIKey is PHBFLKWXWNOHHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4S/c1-3-13(4-2)21-16-14(11-18-21)17(22)20-15(19-16)10-12-8-6-5-7-9-12/h11-13H,3-10H2,1-2H3,(H,19,20,22).
What are the key properties of 6-(cyclohexylmethyl)-1-pentan-3-yl-7H-pyrazolo[5,4-d]pyrimidine-4-thione?
6-(cyclohexylmethyl)-1-pentan-3-yl-7H-pyrazolo[5,4-d]pyrimidine-4-thione has a molecular weight of 318.49 g/mol, XLogP of 4.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(cyclohexylmethyl)-1-pentan-3-yl-7H-pyrazolo[5,4-d]pyrimidine-4-thione is sourced from PubChem (CID 135492456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).