tert-butyl N-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]-6-[[3-[2-(4-nitrophenyl)-2-oxoethyl]phenyl]methyl]pyrimidin-2-yl]carbamate

C37H32N6O7S — CID 158760275

IUPACtert-butyl N-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]-6-[[3-[2-(4-nitrophenyl)-2-oxoethyl]phenyl]methyl]pyrimidin-2-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1nc(Cc2cccc(CC(=O)c3ccc([N+](=O)[O-])cc3)c2)cc(-c2cnc3c(ccn3S(=O)(=O)c3ccccc3)c2)n1
InChIInChI=1S/C37H32N6O7S/c1-37(2,3)50-36(45)41-35-39-29(19-24-8-7-9-25(18-24)20-33(44)26-12-14-30(15-13-26)43(46)47)22-32(40-35)28-21-27-16-17-42(34(27)38-23-28)51(48,49)31-10-5-4-6-11-31/h4-18,21-23H,19-20H2,1-3H3,(H,39,40,41,45)
InChIKeyRWTZIMMFOYIKNP-UHFFFAOYSA-N
MW704.77 g/mol
LogP7.00
Rot. Bonds10

About tert-butyl N-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]-6-[[3-[2-(4-nitrophenyl)-2-oxoethyl]phenyl]methyl]pyrimidin-2-yl]carbamate

tert-butyl N-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]-6-[[3-[2-(4-nitrophenyl)-2-oxoethyl]phenyl]methyl]pyrimidin-2-yl]carbamate (PubChem CID 158760275) has the molecular formula C37H32N6O7S and a molecular weight of 704.77 g/mol. Its IUPAC name is tert-butyl N-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]-6-[[3-[2-(4-nitrophenyl)-2-oxoethyl]phenyl]methyl]pyrimidin-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]-6-[[3-[2-(4-nitrophenyl)-2-oxoethyl]phenyl]methyl]pyrimidin-2-yl]carbamate
PubChem CID158760275
Molecular FormulaC37H32N6O7S
Molecular Weight704.77 g/mol
Exact Mass704.21
IUPAC Nametert-butyl N-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]-6-[[3-[2-(4-nitrophenyl)-2-oxoethyl]phenyl]methyl]pyrimidin-2-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1nc(Cc2cccc(CC(=O)c3ccc([N+](=O)[O-])cc3)c2)cc(-c2cnc3c(ccn3S(=O)(=O)c3ccccc3)c2)n1
InChIInChI=1S/C37H32N6O7S/c1-37(2,3)50-36(45)41-35-39-29(19-24-8-7-9-25(18-24)20-33(44)26-12-14-30(15-13-26)43(46)47)22-32(40-35)28-21-27-16-17-42(34(27)38-23-28)51(48,49)31-10-5-4-6-11-31/h4-18,21-23H,19-20H2,1-3H3,(H,39,40,41,45)
InChIKeyRWTZIMMFOYIKNP-UHFFFAOYSA-N
XLogP7.00
TPSA176.28 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500704.77
LogP ≤ 57.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]-6-[[3-[2-(4-nitrophenyl)-2-oxoethyl]phenyl]methyl]pyrimidin-2-yl]carbamate?
The IUPAC name of tert-butyl N-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]-6-[[3-[2-(4-nitrophenyl)-2-oxoethyl]phenyl]methyl]pyrimidin-2-yl]carbamate (CID 158760275) is tert-butyl N-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]-6-[[3-[2-(4-nitrophenyl)-2-oxoethyl]phenyl]methyl]pyrimidin-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]-6-[[3-[2-(4-nitrophenyl)-2-oxoethyl]phenyl]methyl]pyrimidin-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]-6-[[3-[2-(4-nitrophenyl)-2-oxoethyl]phenyl]methyl]pyrimidin-2-yl]carbamate is CC(C)(C)OC(=O)Nc1nc(Cc2cccc(CC(=O)c3ccc([N+](=O)[O-])cc3)c2)cc(-c2cnc3c(ccn3S(=O)(=O)c3ccccc3)c2)n1.
What is the InChIKey of tert-butyl N-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]-6-[[3-[2-(4-nitrophenyl)-2-oxoethyl]phenyl]methyl]pyrimidin-2-yl]carbamate?
The InChIKey is RWTZIMMFOYIKNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H32N6O7S/c1-37(2,3)50-36(45)41-35-39-29(19-24-8-7-9-25(18-24)20-33(44)26-12-14-30(15-13-26)43(46)47)22-32(40-35)28-21-27-16-17-42(34(27)38-23-28)51(48,49)31-10-5-4-6-11-31/h4-18,21-23H,19-20H2,1-3H3,(H,39,40,41,45).
What are the key properties of tert-butyl N-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]-6-[[3-[2-(4-nitrophenyl)-2-oxoethyl]phenyl]methyl]pyrimidin-2-yl]carbamate?
tert-butyl N-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]-6-[[3-[2-(4-nitrophenyl)-2-oxoethyl]phenyl]methyl]pyrimidin-2-yl]carbamate has a molecular weight of 704.77 g/mol, XLogP of 7.00, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]-6-[[3-[2-(4-nitrophenyl)-2-oxoethyl]phenyl]methyl]pyrimidin-2-yl]carbamate is sourced from PubChem (CID 158760275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).