tert-butyl N-[3-[1-(4-aminophenyl)triazol-4-yl]-5-(4-ethylsulfonylpiperazin-1-yl)pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C28H39N9O6S — CID 66745858

IUPACtert-butyl N-[3-[1-(4-aminophenyl)triazol-4-yl]-5-(4-ethylsulfonylpiperazin-1-yl)pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCCS(=O)(=O)N1CCN(c2cnc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c(-c3cn(-c4ccc(N)cc4)nn3)n2)CC1
InChIInChI=1S/C28H39N9O6S/c1-8-44(40,41)35-15-13-34(14-16-35)22-17-30-24(37(25(38)42-27(2,3)4)26(39)43-28(5,6)7)23(31-22)21-18-36(33-32-21)20-11-9-19(29)10-12-20/h9-12,17-18H,8,13-16,29H2,1-7H3
InChIKeyFNIMROVQKCTNGX-UHFFFAOYSA-N
MW629.74 g/mol
LogP3.45
Rot. Bonds6

About tert-butyl N-[3-[1-(4-aminophenyl)triazol-4-yl]-5-(4-ethylsulfonylpiperazin-1-yl)pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[3-[1-(4-aminophenyl)triazol-4-yl]-5-(4-ethylsulfonylpiperazin-1-yl)pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 66745858) has the molecular formula C28H39N9O6S and a molecular weight of 629.74 g/mol. Its IUPAC name is tert-butyl N-[3-[1-(4-aminophenyl)triazol-4-yl]-5-(4-ethylsulfonylpiperazin-1-yl)pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[1-(4-aminophenyl)triazol-4-yl]-5-(4-ethylsulfonylpiperazin-1-yl)pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID66745858
Molecular FormulaC28H39N9O6S
Molecular Weight629.74 g/mol
Exact Mass629.27
IUPAC Nametert-butyl N-[3-[1-(4-aminophenyl)triazol-4-yl]-5-(4-ethylsulfonylpiperazin-1-yl)pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCCS(=O)(=O)N1CCN(c2cnc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c(-c3cn(-c4ccc(N)cc4)nn3)n2)CC1
InChIInChI=1S/C28H39N9O6S/c1-8-44(40,41)35-15-13-34(14-16-35)22-17-30-24(37(25(38)42-27(2,3)4)26(39)43-28(5,6)7)23(31-22)21-18-36(33-32-21)20-11-9-19(29)10-12-20/h9-12,17-18H,8,13-16,29H2,1-7H3
InChIKeyFNIMROVQKCTNGX-UHFFFAOYSA-N
XLogP3.45
TPSA178.97 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.74
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[1-(4-aminophenyl)triazol-4-yl]-5-(4-ethylsulfonylpiperazin-1-yl)pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[3-[1-(4-aminophenyl)triazol-4-yl]-5-(4-ethylsulfonylpiperazin-1-yl)pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 66745858) is tert-butyl N-[3-[1-(4-aminophenyl)triazol-4-yl]-5-(4-ethylsulfonylpiperazin-1-yl)pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[1-(4-aminophenyl)triazol-4-yl]-5-(4-ethylsulfonylpiperazin-1-yl)pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[1-(4-aminophenyl)triazol-4-yl]-5-(4-ethylsulfonylpiperazin-1-yl)pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CCS(=O)(=O)N1CCN(c2cnc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c(-c3cn(-c4ccc(N)cc4)nn3)n2)CC1.
What is the InChIKey of tert-butyl N-[3-[1-(4-aminophenyl)triazol-4-yl]-5-(4-ethylsulfonylpiperazin-1-yl)pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is FNIMROVQKCTNGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N9O6S/c1-8-44(40,41)35-15-13-34(14-16-35)22-17-30-24(37(25(38)42-27(2,3)4)26(39)43-28(5,6)7)23(31-22)21-18-36(33-32-21)20-11-9-19(29)10-12-20/h9-12,17-18H,8,13-16,29H2,1-7H3.
What are the key properties of tert-butyl N-[3-[1-(4-aminophenyl)triazol-4-yl]-5-(4-ethylsulfonylpiperazin-1-yl)pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[3-[1-(4-aminophenyl)triazol-4-yl]-5-(4-ethylsulfonylpiperazin-1-yl)pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 629.74 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[1-(4-aminophenyl)triazol-4-yl]-5-(4-ethylsulfonylpiperazin-1-yl)pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 66745858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).