tert-butyl 3-[[4-[[1-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-5-yl]-methylamino]piperidin-1-yl]methyl]azetidine-1-carboxylate

C35H44F2N8O4S — CID 146161317

IUPACtert-butyl 3-[[4-[[1-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-5-yl]-methylamino]piperidin-1-yl]methyl]azetidine-1-carboxylate
SMILESCCCS(=O)(=O)Nc1ccc(F)c(-n2cc(-c3cncnc3)c3nc(N(C)C4CCN(CC5CN(C(=O)OC(C)(C)C)C5)CC4)ccc32)c1F
InChIInChI=1S/C35H44F2N8O4S/c1-6-15-50(47,48)41-28-8-7-27(36)33(31(28)37)45-21-26(24-16-38-22-39-17-24)32-29(45)9-10-30(40-32)42(5)25-11-13-43(14-12-25)18-23-19-44(20-23)34(46)49-35(2,3)4/h7-10,16-17,21-23,25,41H,6,11-15,18-20H2,1-5H3
InChIKeyCREHCZIKXVYFJA-UHFFFAOYSA-N
MW710.85 g/mol
LogP5.68
Rot. Bonds10

About tert-butyl 3-[[4-[[1-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-5-yl]-methylamino]piperidin-1-yl]methyl]azetidine-1-carboxylate

tert-butyl 3-[[4-[[1-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-5-yl]-methylamino]piperidin-1-yl]methyl]azetidine-1-carboxylate (PubChem CID 146161317) has the molecular formula C35H44F2N8O4S and a molecular weight of 710.85 g/mol. Its IUPAC name is tert-butyl 3-[[4-[[1-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-5-yl]-methylamino]piperidin-1-yl]methyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[4-[[1-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-5-yl]-methylamino]piperidin-1-yl]methyl]azetidine-1-carboxylate
PubChem CID146161317
Molecular FormulaC35H44F2N8O4S
Molecular Weight710.85 g/mol
Exact Mass710.32
IUPAC Nametert-butyl 3-[[4-[[1-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-5-yl]-methylamino]piperidin-1-yl]methyl]azetidine-1-carboxylate
SMILESCCCS(=O)(=O)Nc1ccc(F)c(-n2cc(-c3cncnc3)c3nc(N(C)C4CCN(CC5CN(C(=O)OC(C)(C)C)C5)CC4)ccc32)c1F
InChIInChI=1S/C35H44F2N8O4S/c1-6-15-50(47,48)41-28-8-7-27(36)33(31(28)37)45-21-26(24-16-38-22-39-17-24)32-29(45)9-10-30(40-32)42(5)25-11-13-43(14-12-25)18-23-19-44(20-23)34(46)49-35(2,3)4/h7-10,16-17,21-23,25,41H,6,11-15,18-20H2,1-5H3
InChIKeyCREHCZIKXVYFJA-UHFFFAOYSA-N
XLogP5.68
TPSA125.79 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.85
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 3-[[4-[[1-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-5-yl]-methylamino]piperidin-1-yl]methyl]azetidine-1-carboxylate with MolForge

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Related Compounds

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CID 50943843
N-[3-[2-[(1-ethylpiperidin-4-yl)-methylamino]-7-pyrimidin-5-ylpyrrolo[3,2-d]pyrimidin-5-yl]-2,4-difluorophenyl]propane-1-sulfonamide
CID 60151664
N-[3-[2-[(1-cyclopropylpiperidin-4-yl)-methylamino]-7-pyrimidin-5-ylpyrrolo[3,2-d]pyrimidin-5-yl]-2,4-difluorophenyl]propane-1-sulfonamide
CID 60151665
N-[2,4-difluoro-3-[2-[methyl-(1-methylpiperidin-4-yl)amino]-7-pyrimidin-5-ylpyrrolo[3,2-d]pyrimidin-5-yl]phenyl]propane-1-sulfonamide
CID 60151666
N-[2,4-difluoro-3-[2-[methyl(piperidin-4-yl)amino]-7-pyrimidin-5-ylpyrrolo[3,2-d]pyrimidin-5-yl]phenyl]propane-1-sulfonamide
CID 60151803
N-[2,4-difluoro-3-[2-[[1-(2-methoxyethyl)piperidin-4-yl]-methylamino]-7-pyrimidin-5-ylpyrrolo[3,2-d]pyrimidin-5-yl]phenyl]propane-1-sulfonamide
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US10894784, Example 164.01
CID 129261802
US10703755, Example 368
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US11420970, Example 177
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[4-[[1-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-5-yl]-methylamino]piperidin-1-yl]methyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[4-[[1-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-5-yl]-methylamino]piperidin-1-yl]methyl]azetidine-1-carboxylate (CID 146161317) is tert-butyl 3-[[4-[[1-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-5-yl]-methylamino]piperidin-1-yl]methyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[4-[[1-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-5-yl]-methylamino]piperidin-1-yl]methyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[4-[[1-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-5-yl]-methylamino]piperidin-1-yl]methyl]azetidine-1-carboxylate is CCCS(=O)(=O)Nc1ccc(F)c(-n2cc(-c3cncnc3)c3nc(N(C)C4CCN(CC5CN(C(=O)OC(C)(C)C)C5)CC4)ccc32)c1F.
What is the InChIKey of tert-butyl 3-[[4-[[1-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-5-yl]-methylamino]piperidin-1-yl]methyl]azetidine-1-carboxylate?
The InChIKey is CREHCZIKXVYFJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44F2N8O4S/c1-6-15-50(47,48)41-28-8-7-27(36)33(31(28)37)45-21-26(24-16-38-22-39-17-24)32-29(45)9-10-30(40-32)42(5)25-11-13-43(14-12-25)18-23-19-44(20-23)34(46)49-35(2,3)4/h7-10,16-17,21-23,25,41H,6,11-15,18-20H2,1-5H3.
What are the key properties of tert-butyl 3-[[4-[[1-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-5-yl]-methylamino]piperidin-1-yl]methyl]azetidine-1-carboxylate?
tert-butyl 3-[[4-[[1-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-5-yl]-methylamino]piperidin-1-yl]methyl]azetidine-1-carboxylate has a molecular weight of 710.85 g/mol, XLogP of 5.68, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[4-[[1-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-5-yl]-methylamino]piperidin-1-yl]methyl]azetidine-1-carboxylate is sourced from PubChem (CID 146161317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).