S-[4-[[4-(cyclohexylmethoxy)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]phenyl]thiohydroxylamine

C18H22N6OS — CID 143651391

IUPACS-[4-[[4-(cyclohexylmethoxy)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]phenyl]thiohydroxylamine
SMILESNSc1ccc(Nc2nc(OCC3CCCCC3)c3cn[nH]c3n2)cc1
InChIInChI=1S/C18H22N6OS/c19-26-14-8-6-13(7-9-14)21-18-22-16-15(10-20-24-16)17(23-18)25-11-12-4-2-1-3-5-12/h6-10,12H,1-5,11,19H2,(H2,20,21,22,23,24)
InChIKeyGLGGJVQUHWYXSR-UHFFFAOYSA-N
MW370.48 g/mol
LogP4.02
Rot. Bonds6

About S-[4-[[4-(cyclohexylmethoxy)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]phenyl]thiohydroxylamine

S-[4-[[4-(cyclohexylmethoxy)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]phenyl]thiohydroxylamine (PubChem CID 143651391) has the molecular formula C18H22N6OS and a molecular weight of 370.48 g/mol. Its IUPAC name is S-[4-[[4-(cyclohexylmethoxy)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]phenyl]thiohydroxylamine.

Molecular Properties

Compound NameS-[4-[[4-(cyclohexylmethoxy)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]phenyl]thiohydroxylamine
PubChem CID143651391
Molecular FormulaC18H22N6OS
Molecular Weight370.48 g/mol
Exact Mass370.16
IUPAC NameS-[4-[[4-(cyclohexylmethoxy)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]phenyl]thiohydroxylamine
SMILESNSc1ccc(Nc2nc(OCC3CCCCC3)c3cn[nH]c3n2)cc1
InChIInChI=1S/C18H22N6OS/c19-26-14-8-6-13(7-9-14)21-18-22-16-15(10-20-24-16)17(23-18)25-11-12-4-2-1-3-5-12/h6-10,12H,1-5,11,19H2,(H2,20,21,22,23,24)
InChIKeyGLGGJVQUHWYXSR-UHFFFAOYSA-N
XLogP4.02
TPSA101.74 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.48
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[4-[[4-(cyclohexylmethoxy)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]phenyl]thiohydroxylamine?
The IUPAC name of S-[4-[[4-(cyclohexylmethoxy)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]phenyl]thiohydroxylamine (CID 143651391) is S-[4-[[4-(cyclohexylmethoxy)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]phenyl]thiohydroxylamine.
What is the SMILES notation for S-[4-[[4-(cyclohexylmethoxy)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]phenyl]thiohydroxylamine?
The canonical SMILES for S-[4-[[4-(cyclohexylmethoxy)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]phenyl]thiohydroxylamine is NSc1ccc(Nc2nc(OCC3CCCCC3)c3cn[nH]c3n2)cc1.
What is the InChIKey of S-[4-[[4-(cyclohexylmethoxy)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]phenyl]thiohydroxylamine?
The InChIKey is GLGGJVQUHWYXSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6OS/c19-26-14-8-6-13(7-9-14)21-18-22-16-15(10-20-24-16)17(23-18)25-11-12-4-2-1-3-5-12/h6-10,12H,1-5,11,19H2,(H2,20,21,22,23,24).
What are the key properties of S-[4-[[4-(cyclohexylmethoxy)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]phenyl]thiohydroxylamine?
S-[4-[[4-(cyclohexylmethoxy)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]phenyl]thiohydroxylamine has a molecular weight of 370.48 g/mol, XLogP of 4.02, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-[[4-(cyclohexylmethoxy)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]phenyl]thiohydroxylamine is sourced from PubChem (CID 143651391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).