tert-butyl N-[4-[(6-chloro-3-methylperoxysulfanyl-1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]cyclohexyl]carbamate

C17H25ClN6O4S — CID 59591661

IUPACtert-butyl N-[4-[(6-chloro-3-methylperoxysulfanyl-1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]cyclohexyl]carbamate
SMILESCOOSc1n[nH]c2nc(Cl)nc(NC3CCC(NC(=O)OC(C)(C)C)CC3)c12
InChIInChI=1S/C17H25ClN6O4S/c1-17(2,3)27-16(25)20-10-7-5-9(6-8-10)19-12-11-13(22-15(18)21-12)23-24-14(11)29-28-26-4/h9-10H,5-8H2,1-4H3,(H,20,25)(H2,19,21,22,23,24)
InChIKeyCDDGOKFRIOGUSF-UHFFFAOYSA-N
MW444.95 g/mol
LogP3.84
Rot. Bonds6

About tert-butyl N-[4-[(6-chloro-3-methylperoxysulfanyl-1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]cyclohexyl]carbamate

tert-butyl N-[4-[(6-chloro-3-methylperoxysulfanyl-1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]cyclohexyl]carbamate (PubChem CID 59591661) has the molecular formula C17H25ClN6O4S and a molecular weight of 444.95 g/mol. Its IUPAC name is tert-butyl N-[4-[(6-chloro-3-methylperoxysulfanyl-1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[(6-chloro-3-methylperoxysulfanyl-1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]cyclohexyl]carbamate
PubChem CID59591661
Molecular FormulaC17H25ClN6O4S
Molecular Weight444.95 g/mol
Exact Mass444.13
IUPAC Nametert-butyl N-[4-[(6-chloro-3-methylperoxysulfanyl-1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]cyclohexyl]carbamate
SMILESCOOSc1n[nH]c2nc(Cl)nc(NC3CCC(NC(=O)OC(C)(C)C)CC3)c12
InChIInChI=1S/C17H25ClN6O4S/c1-17(2,3)27-16(25)20-10-7-5-9(6-8-10)19-12-11-13(22-15(18)21-12)23-24-14(11)29-28-26-4/h9-10H,5-8H2,1-4H3,(H,20,25)(H2,19,21,22,23,24)
InChIKeyCDDGOKFRIOGUSF-UHFFFAOYSA-N
XLogP3.84
TPSA123.28 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.95
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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tert-butyl N-[4-(1H-benzimidazol-2-ylamino)cyclohexyl]carbamate
CID 133410404
[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]azanium
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tert-butyl N-[4-[(3-bromo-5-cyano-6-ethoxy-2-pyridinyl)amino]cyclohexyl]carbamate
CID 123998355
tert-butyl N-[4-(1,3,4-thiadiazol-2-ylamino)cyclohexyl]carbamate
CID 107648652
tert-butyl N-[4-[[5-carbamoyl-3-fluoro-6-(methylamino)-2-pyridinyl]amino]cyclohexyl]carbamate
CID 123685287
tert-butyl N-[4-[(4-methyl-3-pyridinyl)amino]cyclohexyl]carbamate
CID 103715526
tert-butyl N-[4-[[5-bromo-2-(butylamino)pyrimidin-4-yl]amino]cyclohexyl]carbamate
CID 140752162
tert-butyl N-[4-(2-hydroxyanilino)cyclohexyl]carbamate
CID 90064993
tert-butyl N-[4-(3-chloro-2-fluoroanilino)cyclohexyl]carbamate
CID 103715400
methyl 5-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyrazine-2-carboxylate
CID 67218078

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[(6-chloro-3-methylperoxysulfanyl-1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[4-[(6-chloro-3-methylperoxysulfanyl-1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]cyclohexyl]carbamate (CID 59591661) is tert-butyl N-[4-[(6-chloro-3-methylperoxysulfanyl-1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[(6-chloro-3-methylperoxysulfanyl-1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[(6-chloro-3-methylperoxysulfanyl-1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]cyclohexyl]carbamate is COOSc1n[nH]c2nc(Cl)nc(NC3CCC(NC(=O)OC(C)(C)C)CC3)c12.
What is the InChIKey of tert-butyl N-[4-[(6-chloro-3-methylperoxysulfanyl-1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]cyclohexyl]carbamate?
The InChIKey is CDDGOKFRIOGUSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClN6O4S/c1-17(2,3)27-16(25)20-10-7-5-9(6-8-10)19-12-11-13(22-15(18)21-12)23-24-14(11)29-28-26-4/h9-10H,5-8H2,1-4H3,(H,20,25)(H2,19,21,22,23,24).
What are the key properties of tert-butyl N-[4-[(6-chloro-3-methylperoxysulfanyl-1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]cyclohexyl]carbamate?
tert-butyl N-[4-[(6-chloro-3-methylperoxysulfanyl-1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]cyclohexyl]carbamate has a molecular weight of 444.95 g/mol, XLogP of 3.84, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[(6-chloro-3-methylperoxysulfanyl-1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]cyclohexyl]carbamate is sourced from PubChem (CID 59591661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).