tert-butyl N-[2-[[3-[(4-methylphenyl)methyl]-5-prop-2-ynylsulfanyltriazolo[4,5-d]pyrimidin-7-yl]amino]ethyl]carbamate

C22H27N7O2S — CID 168958905

IUPACtert-butyl N-[2-[[3-[(4-methylphenyl)methyl]-5-prop-2-ynylsulfanyltriazolo[4,5-d]pyrimidin-7-yl]amino]ethyl]carbamate
SMILESC#CCSc1nc(NCCNC(=O)OC(C)(C)C)c2nnn(Cc3ccc(C)cc3)c2n1
InChIInChI=1S/C22H27N7O2S/c1-6-13-32-20-25-18(23-11-12-24-21(30)31-22(3,4)5)17-19(26-20)29(28-27-17)14-16-9-7-15(2)8-10-16/h1,7-10H,11-14H2,2-5H3,(H,24,30)(H,23,25,26)
InChIKeyYNFDSWVODLMSFY-UHFFFAOYSA-N
MW453.57 g/mol
LogP3.24
Rot. Bonds8

About tert-butyl N-[2-[[3-[(4-methylphenyl)methyl]-5-prop-2-ynylsulfanyltriazolo[4,5-d]pyrimidin-7-yl]amino]ethyl]carbamate

tert-butyl N-[2-[[3-[(4-methylphenyl)methyl]-5-prop-2-ynylsulfanyltriazolo[4,5-d]pyrimidin-7-yl]amino]ethyl]carbamate (PubChem CID 168958905) has the molecular formula C22H27N7O2S and a molecular weight of 453.57 g/mol. Its IUPAC name is tert-butyl N-[2-[[3-[(4-methylphenyl)methyl]-5-prop-2-ynylsulfanyltriazolo[4,5-d]pyrimidin-7-yl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[3-[(4-methylphenyl)methyl]-5-prop-2-ynylsulfanyltriazolo[4,5-d]pyrimidin-7-yl]amino]ethyl]carbamate
PubChem CID168958905
Molecular FormulaC22H27N7O2S
Molecular Weight453.57 g/mol
Exact Mass453.19
IUPAC Nametert-butyl N-[2-[[3-[(4-methylphenyl)methyl]-5-prop-2-ynylsulfanyltriazolo[4,5-d]pyrimidin-7-yl]amino]ethyl]carbamate
SMILESC#CCSc1nc(NCCNC(=O)OC(C)(C)C)c2nnn(Cc3ccc(C)cc3)c2n1
InChIInChI=1S/C22H27N7O2S/c1-6-13-32-20-25-18(23-11-12-24-21(30)31-22(3,4)5)17-19(26-20)29(28-27-17)14-16-9-7-15(2)8-10-16/h1,7-10H,11-14H2,2-5H3,(H,24,30)(H,23,25,26)
InChIKeyYNFDSWVODLMSFY-UHFFFAOYSA-N
XLogP3.24
TPSA106.85 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.57
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-[[3-[[4-[2-[2-[[4-[2-[3-oxo-5-phenyl-4-(1,3-thiazol-2-yldiazenyl)-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]benzoyl]amino]ethoxy]ethylcarbamoyl]phenyl]methyl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-yl]amino]ethyl]carbamate
CID 177260463
3-[4-[[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-6-propylsulfanylbenzotriazol-1-yl]methyl]phenyl]prop-2-ynoic acid
CID 177260582
tert-butyl N-[2-[(2-chloro-6-methylquinazolin-4-yl)amino]ethyl]carbamate
CID 86691423
N-tert-butyl-3-[(4-methylphenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidine-5-carboxamide
CID 135477782
tert-butyl N-[3-(4-methylphenyl)propyl]carbamate
CID 142219168
2-[(3-benzyl-5-tert-butyltriazolo[4,5-d]pyrimidin-7-yl)amino]ethanol
CID 3227829
tert-butyl N-[2-[4-(1,2,4-triazol-1-ylmethyl)anilino]ethyl]carbamate
CID 103818434
tert-butyl N-[1-[(4-cyanophenyl)methyl]-5-methyltriazol-4-yl]carbamate
CID 145209201
tert-butyl N-[2-[(6-chloro-2-ethyl-5-methylpyrimidin-4-yl)amino]ethyl]carbamate
CID 115674145
tert-butyl N-[2-[1-methyl-4-[(4-sulfamoylphenyl)methylamino]pyrazolo[3,4-d]pyrimidin-6-yl]sulfanylethyl]carbamate
CID 156539145
3-[4-[[7-(2-aminoethylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]-N-[2-[2-[3-[5-[9-ethyl-6-(methylaminomethyl)carbazol-2-yl]thiophen-3-yl]prop-2-ynoylamino]ethoxy]ethyl]prop-2-ynamide
CID 168959847
tert-butyl N-[2-[(5-chloro-6-ethynylimidazo[1,2-a]pyrazin-8-yl)amino]ethyl]carbamate
CID 20824100

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[3-[(4-methylphenyl)methyl]-5-prop-2-ynylsulfanyltriazolo[4,5-d]pyrimidin-7-yl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[3-[(4-methylphenyl)methyl]-5-prop-2-ynylsulfanyltriazolo[4,5-d]pyrimidin-7-yl]amino]ethyl]carbamate (CID 168958905) is tert-butyl N-[2-[[3-[(4-methylphenyl)methyl]-5-prop-2-ynylsulfanyltriazolo[4,5-d]pyrimidin-7-yl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[3-[(4-methylphenyl)methyl]-5-prop-2-ynylsulfanyltriazolo[4,5-d]pyrimidin-7-yl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[3-[(4-methylphenyl)methyl]-5-prop-2-ynylsulfanyltriazolo[4,5-d]pyrimidin-7-yl]amino]ethyl]carbamate is C#CCSc1nc(NCCNC(=O)OC(C)(C)C)c2nnn(Cc3ccc(C)cc3)c2n1.
What is the InChIKey of tert-butyl N-[2-[[3-[(4-methylphenyl)methyl]-5-prop-2-ynylsulfanyltriazolo[4,5-d]pyrimidin-7-yl]amino]ethyl]carbamate?
The InChIKey is YNFDSWVODLMSFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N7O2S/c1-6-13-32-20-25-18(23-11-12-24-21(30)31-22(3,4)5)17-19(26-20)29(28-27-17)14-16-9-7-15(2)8-10-16/h1,7-10H,11-14H2,2-5H3,(H,24,30)(H,23,25,26).
What are the key properties of tert-butyl N-[2-[[3-[(4-methylphenyl)methyl]-5-prop-2-ynylsulfanyltriazolo[4,5-d]pyrimidin-7-yl]amino]ethyl]carbamate?
tert-butyl N-[2-[[3-[(4-methylphenyl)methyl]-5-prop-2-ynylsulfanyltriazolo[4,5-d]pyrimidin-7-yl]amino]ethyl]carbamate has a molecular weight of 453.57 g/mol, XLogP of 3.24, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[3-[(4-methylphenyl)methyl]-5-prop-2-ynylsulfanyltriazolo[4,5-d]pyrimidin-7-yl]amino]ethyl]carbamate is sourced from PubChem (CID 168958905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).