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

C32H39F2N7O4S — CID 146161271

IUPACtert-butyl 2-[4-[[1-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-5-yl]-methylamino]piperidin-1-yl]acetate
SMILESCCCS(=O)(=O)Nc1ccc(F)c(-n2cc(-c3cncnc3)c3nc(N(C)C4CCN(CC(=O)OC(C)(C)C)CC4)ccc32)c1F
InChIInChI=1S/C32H39F2N7O4S/c1-6-15-46(43,44)38-25-8-7-24(33)31(29(25)34)41-18-23(21-16-35-20-36-17-21)30-26(41)9-10-27(37-30)39(5)22-11-13-40(14-12-22)19-28(42)45-32(2,3)4/h7-10,16-18,20,22,38H,6,11-15,19H2,1-5H3
InChIKeyJTRKJJCTWNLLMR-UHFFFAOYSA-N
MW655.77 g/mol
LogP5.15
Rot. Bonds10

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

tert-butyl 2-[4-[[1-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-5-yl]-methylamino]piperidin-1-yl]acetate (PubChem CID 146161271) has the molecular formula C32H39F2N7O4S and a molecular weight of 655.77 g/mol. Its IUPAC name is tert-butyl 2-[4-[[1-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-5-yl]-methylamino]piperidin-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-[[1-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-5-yl]-methylamino]piperidin-1-yl]acetate
PubChem CID146161271
Molecular FormulaC32H39F2N7O4S
Molecular Weight655.77 g/mol
Exact Mass655.28
IUPAC Nametert-butyl 2-[4-[[1-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-5-yl]-methylamino]piperidin-1-yl]acetate
SMILESCCCS(=O)(=O)Nc1ccc(F)c(-n2cc(-c3cncnc3)c3nc(N(C)C4CCN(CC(=O)OC(C)(C)C)CC4)ccc32)c1F
InChIInChI=1S/C32H39F2N7O4S/c1-6-15-46(43,44)38-25-8-7-24(33)31(29(25)34)41-18-23(21-16-35-20-36-17-21)30-26(41)9-10-27(37-30)39(5)22-11-13-40(14-12-22)19-28(42)45-32(2,3)4/h7-10,16-18,20,22,38H,6,11-15,19H2,1-5H3
InChIKeyJTRKJJCTWNLLMR-UHFFFAOYSA-N
XLogP5.15
TPSA122.55 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.77
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

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Related Compounds

pan-RAF Inhibitor XP-102
CID 60152613
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
CID 60151804
N-(3-{5-[(1-acetylpiperidin-4-yl)(methyl)amino]-3-(pyrimidin-5-yl)-1H-pyrrolo[3,2-b]pyridin-1-yl}-2,4-difluorophenyl)propane-1-sulfonamide
CID 142574745
N-(2,4-difluoro-3-(5-(methyl(piperidin-4-yl)amino)-3-(pyrimidin-5-yl)-1H-pyrrolo[3,2-b]pyridin-1-yl)phenyl)propane-1-sulfonamide
CID 60151667
5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[[(5R)-2-methylsulfonyl-6-oxa-2,9-diazaspiro[4.5]decan-9-yl]methyl]-2-pyridinyl]pyrimidin-2-amine
CID 146327219
5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[[(5S)-2-methylsulfonyl-6-oxa-2,9-diazaspiro[4.5]decan-9-yl]methyl]-2-pyridinyl]pyrimidin-2-amine
CID 146327220
N-[3-(5-amino-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl)-2,4-difluorophenyl]propane-1-sulfonamide
CID 146048120
N-[3-[5-[(1-acetyl-4H-pyridin-4-yl)-methylamino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]-2,4-difluorophenyl]propane-1-sulfonamide
CID 146048121

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[[1-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-5-yl]-methylamino]piperidin-1-yl]acetate?
The IUPAC name of tert-butyl 2-[4-[[1-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-5-yl]-methylamino]piperidin-1-yl]acetate (CID 146161271) is tert-butyl 2-[4-[[1-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-5-yl]-methylamino]piperidin-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[4-[[1-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-5-yl]-methylamino]piperidin-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[4-[[1-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-5-yl]-methylamino]piperidin-1-yl]acetate is CCCS(=O)(=O)Nc1ccc(F)c(-n2cc(-c3cncnc3)c3nc(N(C)C4CCN(CC(=O)OC(C)(C)C)CC4)ccc32)c1F.
What is the InChIKey of tert-butyl 2-[4-[[1-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-5-yl]-methylamino]piperidin-1-yl]acetate?
The InChIKey is JTRKJJCTWNLLMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39F2N7O4S/c1-6-15-46(43,44)38-25-8-7-24(33)31(29(25)34)41-18-23(21-16-35-20-36-17-21)30-26(41)9-10-27(37-30)39(5)22-11-13-40(14-12-22)19-28(42)45-32(2,3)4/h7-10,16-18,20,22,38H,6,11-15,19H2,1-5H3.
What are the key properties of tert-butyl 2-[4-[[1-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-5-yl]-methylamino]piperidin-1-yl]acetate?
tert-butyl 2-[4-[[1-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-5-yl]-methylamino]piperidin-1-yl]acetate has a molecular weight of 655.77 g/mol, XLogP of 5.15, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[[1-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-5-yl]-methylamino]piperidin-1-yl]acetate is sourced from PubChem (CID 146161271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).