tert-butyl N-[[4-[3-[2-(benzylamino)pyrimidin-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-3-fluorophenyl]methyl]carbamate

C37H35FN6O5S — CID 146275045

IUPACtert-butyl N-[[4-[3-[2-(benzylamino)pyrimidin-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-3-fluorophenyl]methyl]carbamate
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ccnc(NCc4ccccc4)n3)c3c(Oc4ccc(CNC(=O)OC(C)(C)C)cc4F)ccnc32)cc1
InChIInChI=1S/C37H35FN6O5S/c1-24-10-13-27(14-11-24)50(46,47)44-23-28(30-16-18-40-35(43-30)41-21-25-8-6-5-7-9-25)33-32(17-19-39-34(33)44)48-31-15-12-26(20-29(31)38)22-42-36(45)49-37(2,3)4/h5-20,23H,21-22H2,1-4H3,(H,42,45)(H,40,41,43)
InChIKeyDZSPYABQRMYZSB-UHFFFAOYSA-N
MW694.79 g/mol
LogP7.61
Rot. Bonds10

About tert-butyl N-[[4-[3-[2-(benzylamino)pyrimidin-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-3-fluorophenyl]methyl]carbamate

tert-butyl N-[[4-[3-[2-(benzylamino)pyrimidin-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-3-fluorophenyl]methyl]carbamate (PubChem CID 146275045) has the molecular formula C37H35FN6O5S and a molecular weight of 694.79 g/mol. Its IUPAC name is tert-butyl N-[[4-[3-[2-(benzylamino)pyrimidin-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-3-fluorophenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[3-[2-(benzylamino)pyrimidin-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-3-fluorophenyl]methyl]carbamate
PubChem CID146275045
Molecular FormulaC37H35FN6O5S
Molecular Weight694.79 g/mol
Exact Mass694.24
IUPAC Nametert-butyl N-[[4-[3-[2-(benzylamino)pyrimidin-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-3-fluorophenyl]methyl]carbamate
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ccnc(NCc4ccccc4)n3)c3c(Oc4ccc(CNC(=O)OC(C)(C)C)cc4F)ccnc32)cc1
InChIInChI=1S/C37H35FN6O5S/c1-24-10-13-27(14-11-24)50(46,47)44-23-28(30-16-18-40-35(43-30)41-21-25-8-6-5-7-9-25)33-32(17-19-39-34(33)44)48-31-15-12-26(20-29(31)38)22-42-36(45)49-37(2,3)4/h5-20,23H,21-22H2,1-4H3,(H,42,45)(H,40,41,43)
InChIKeyDZSPYABQRMYZSB-UHFFFAOYSA-N
XLogP7.61
TPSA137.33 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.79
LogP ≤ 57.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze tert-butyl N-[[4-[3-[2-(benzylamino)pyrimidin-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-3-fluorophenyl]methyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[3-[2-(benzylamino)pyrimidin-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-3-fluorophenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-[3-[2-(benzylamino)pyrimidin-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-3-fluorophenyl]methyl]carbamate (CID 146275045) is tert-butyl N-[[4-[3-[2-(benzylamino)pyrimidin-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-3-fluorophenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-[3-[2-(benzylamino)pyrimidin-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-3-fluorophenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-[3-[2-(benzylamino)pyrimidin-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-3-fluorophenyl]methyl]carbamate is Cc1ccc(S(=O)(=O)n2cc(-c3ccnc(NCc4ccccc4)n3)c3c(Oc4ccc(CNC(=O)OC(C)(C)C)cc4F)ccnc32)cc1.
What is the InChIKey of tert-butyl N-[[4-[3-[2-(benzylamino)pyrimidin-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-3-fluorophenyl]methyl]carbamate?
The InChIKey is DZSPYABQRMYZSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35FN6O5S/c1-24-10-13-27(14-11-24)50(46,47)44-23-28(30-16-18-40-35(43-30)41-21-25-8-6-5-7-9-25)33-32(17-19-39-34(33)44)48-31-15-12-26(20-29(31)38)22-42-36(45)49-37(2,3)4/h5-20,23H,21-22H2,1-4H3,(H,42,45)(H,40,41,43).
What are the key properties of tert-butyl N-[[4-[3-[2-(benzylamino)pyrimidin-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-3-fluorophenyl]methyl]carbamate?
tert-butyl N-[[4-[3-[2-(benzylamino)pyrimidin-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-3-fluorophenyl]methyl]carbamate has a molecular weight of 694.79 g/mol, XLogP of 7.61, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[3-[2-(benzylamino)pyrimidin-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-3-fluorophenyl]methyl]carbamate is sourced from PubChem (CID 146275045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).