tert-butyl N-[4-[3-[(4-aminobenzoyl)amino]anilino]-6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-2-yl]carbamate

C35H32N8O5S — CID 140865709

IUPACtert-butyl N-[4-[3-[(4-aminobenzoyl)amino]anilino]-6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-2-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1nc(Nc2cccc(NC(=O)c3ccc(N)cc3)c2)cc(-c2cnc3c(ccn3S(=O)(=O)c3ccccc3)c2)n1
InChIInChI=1S/C35H32N8O5S/c1-35(2,3)48-34(45)42-33-40-29(24-18-23-16-17-43(31(23)37-21-24)49(46,47)28-10-5-4-6-11-28)20-30(41-33)38-26-8-7-9-27(19-26)39-32(44)22-12-14-25(36)15-13-22/h4-21H,36H2,1-3H3,(H,39,44)(H2,38,40,41,42,45)
InChIKeyCYXVTSWFXGNFHZ-UHFFFAOYSA-N
MW676.76 g/mol
LogP6.66
Rot. Bonds8

About tert-butyl N-[4-[3-[(4-aminobenzoyl)amino]anilino]-6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-2-yl]carbamate

tert-butyl N-[4-[3-[(4-aminobenzoyl)amino]anilino]-6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-2-yl]carbamate (PubChem CID 140865709) has the molecular formula C35H32N8O5S and a molecular weight of 676.76 g/mol. Its IUPAC name is tert-butyl N-[4-[3-[(4-aminobenzoyl)amino]anilino]-6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[3-[(4-aminobenzoyl)amino]anilino]-6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-2-yl]carbamate
PubChem CID140865709
Molecular FormulaC35H32N8O5S
Molecular Weight676.76 g/mol
Exact Mass676.22
IUPAC Nametert-butyl N-[4-[3-[(4-aminobenzoyl)amino]anilino]-6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-2-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1nc(Nc2cccc(NC(=O)c3ccc(N)cc3)c2)cc(-c2cnc3c(ccn3S(=O)(=O)c3ccccc3)c2)n1
InChIInChI=1S/C35H32N8O5S/c1-35(2,3)48-34(45)42-33-40-29(24-18-23-16-17-43(31(23)37-21-24)49(46,47)28-10-5-4-6-11-28)20-30(41-33)38-26-8-7-9-27(19-26)39-32(44)22-12-14-25(36)15-13-22/h4-21H,36H2,1-3H3,(H,39,44)(H2,38,40,41,42,45)
InChIKeyCYXVTSWFXGNFHZ-UHFFFAOYSA-N
XLogP6.66
TPSA183.22 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500676.76
LogP ≤ 56.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[3-[(4-aminobenzoyl)amino]anilino]-6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-2-yl]carbamate?
The IUPAC name of tert-butyl N-[4-[3-[(4-aminobenzoyl)amino]anilino]-6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-2-yl]carbamate (CID 140865709) is tert-butyl N-[4-[3-[(4-aminobenzoyl)amino]anilino]-6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[3-[(4-aminobenzoyl)amino]anilino]-6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-[3-[(4-aminobenzoyl)amino]anilino]-6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-2-yl]carbamate is CC(C)(C)OC(=O)Nc1nc(Nc2cccc(NC(=O)c3ccc(N)cc3)c2)cc(-c2cnc3c(ccn3S(=O)(=O)c3ccccc3)c2)n1.
What is the InChIKey of tert-butyl N-[4-[3-[(4-aminobenzoyl)amino]anilino]-6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-2-yl]carbamate?
The InChIKey is CYXVTSWFXGNFHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32N8O5S/c1-35(2,3)48-34(45)42-33-40-29(24-18-23-16-17-43(31(23)37-21-24)49(46,47)28-10-5-4-6-11-28)20-30(41-33)38-26-8-7-9-27(19-26)39-32(44)22-12-14-25(36)15-13-22/h4-21H,36H2,1-3H3,(H,39,44)(H2,38,40,41,42,45).
What are the key properties of tert-butyl N-[4-[3-[(4-aminobenzoyl)amino]anilino]-6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-2-yl]carbamate?
tert-butyl N-[4-[3-[(4-aminobenzoyl)amino]anilino]-6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-2-yl]carbamate has a molecular weight of 676.76 g/mol, XLogP of 6.66, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[3-[(4-aminobenzoyl)amino]anilino]-6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-2-yl]carbamate is sourced from PubChem (CID 140865709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).