tert-butyl 7-[3-[6-(benzylamino)pyrimidin-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate

C39H38N6O5S — CID 146275014

IUPACtert-butyl 7-[3-[6-(benzylamino)pyrimidin-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCc1ccc(S(=O)(=O)n2cc(-c3cc(NCc4ccccc4)ncn3)c3c(Oc4ccc5c(c4)CN(C(=O)OC(C)(C)C)CC5)ccnc32)cc1
InChIInChI=1S/C39H38N6O5S/c1-26-10-14-31(15-11-26)51(47,48)45-24-32(33-21-35(43-25-42-33)41-22-27-8-6-5-7-9-27)36-34(16-18-40-37(36)45)49-30-13-12-28-17-19-44(23-29(28)20-30)38(46)50-39(2,3)4/h5-16,18,20-21,24-25H,17,19,22-23H2,1-4H3,(H,41,42,43)
InChIKeyYOEFMCIMENHVEJ-UHFFFAOYSA-N
MW702.84 g/mol
LogP7.74
Rot. Bonds8

About tert-butyl 7-[3-[6-(benzylamino)pyrimidin-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 7-[3-[6-(benzylamino)pyrimidin-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 146275014) has the molecular formula C39H38N6O5S and a molecular weight of 702.84 g/mol. Its IUPAC name is tert-butyl 7-[3-[6-(benzylamino)pyrimidin-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[3-[6-(benzylamino)pyrimidin-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID146275014
Molecular FormulaC39H38N6O5S
Molecular Weight702.84 g/mol
Exact Mass702.26
IUPAC Nametert-butyl 7-[3-[6-(benzylamino)pyrimidin-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCc1ccc(S(=O)(=O)n2cc(-c3cc(NCc4ccccc4)ncn3)c3c(Oc4ccc5c(c4)CN(C(=O)OC(C)(C)C)CC5)ccnc32)cc1
InChIInChI=1S/C39H38N6O5S/c1-26-10-14-31(15-11-26)51(47,48)45-24-32(33-21-35(43-25-42-33)41-22-27-8-6-5-7-9-27)36-34(16-18-40-37(36)45)49-30-13-12-28-17-19-44(23-29(28)20-30)38(46)50-39(2,3)4/h5-16,18,20-21,24-25H,17,19,22-23H2,1-4H3,(H,41,42,43)
InChIKeyYOEFMCIMENHVEJ-UHFFFAOYSA-N
XLogP7.74
TPSA128.54 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.84
LogP ≤ 57.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 7-[3-[6-(benzylamino)pyrimidin-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[3-[6-(benzylamino)pyrimidin-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 7-[3-[6-(benzylamino)pyrimidin-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 146275014) is tert-butyl 7-[3-[6-(benzylamino)pyrimidin-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 7-[3-[6-(benzylamino)pyrimidin-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 7-[3-[6-(benzylamino)pyrimidin-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate is Cc1ccc(S(=O)(=O)n2cc(-c3cc(NCc4ccccc4)ncn3)c3c(Oc4ccc5c(c4)CN(C(=O)OC(C)(C)C)CC5)ccnc32)cc1.
What is the InChIKey of tert-butyl 7-[3-[6-(benzylamino)pyrimidin-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is YOEFMCIMENHVEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H38N6O5S/c1-26-10-14-31(15-11-26)51(47,48)45-24-32(33-21-35(43-25-42-33)41-22-27-8-6-5-7-9-27)36-34(16-18-40-37(36)45)49-30-13-12-28-17-19-44(23-29(28)20-30)38(46)50-39(2,3)4/h5-16,18,20-21,24-25H,17,19,22-23H2,1-4H3,(H,41,42,43).
What are the key properties of tert-butyl 7-[3-[6-(benzylamino)pyrimidin-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl 7-[3-[6-(benzylamino)pyrimidin-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 702.84 g/mol, XLogP of 7.74, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[3-[6-(benzylamino)pyrimidin-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 146275014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).