tert-butyl 7-[1-(4-methylphenyl)sulfonyl-3-[6-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]pyrrolo[2,3-b]pyridin-4-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate

C40H40N6O5S — CID 146275043

IUPACtert-butyl 7-[1-(4-methylphenyl)sulfonyl-3-[6-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]pyrrolo[2,3-b]pyridin-4-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCc1ccc(S(=O)(=O)n2cc(-c3cc(N[C@@H](C)c4ccccc4)ncn3)c3c(Oc4ccc5c(c4)CN(C(=O)OC(C)(C)C)CC5)ccnc32)cc1
InChIInChI=1S/C40H40N6O5S/c1-26-11-15-32(16-12-26)52(48,49)46-24-33(34-22-36(43-25-42-34)44-27(2)28-9-7-6-8-10-28)37-35(17-19-41-38(37)46)50-31-14-13-29-18-20-45(23-30(29)21-31)39(47)51-40(3,4)5/h6-17,19,21-22,24-25,27H,18,20,23H2,1-5H3,(H,42,43,44)/t27-/m0/s1
InChIKeyBOONYMKYZVJKCB-MHZLTWQESA-N
MW716.86 g/mol
LogP8.30
Rot. Bonds8

About tert-butyl 7-[1-(4-methylphenyl)sulfonyl-3-[6-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]pyrrolo[2,3-b]pyridin-4-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 7-[1-(4-methylphenyl)sulfonyl-3-[6-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]pyrrolo[2,3-b]pyridin-4-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 146275043) has the molecular formula C40H40N6O5S and a molecular weight of 716.86 g/mol. Its IUPAC name is tert-butyl 7-[1-(4-methylphenyl)sulfonyl-3-[6-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]pyrrolo[2,3-b]pyridin-4-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[1-(4-methylphenyl)sulfonyl-3-[6-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]pyrrolo[2,3-b]pyridin-4-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID146275043
Molecular FormulaC40H40N6O5S
Molecular Weight716.86 g/mol
Exact Mass716.28
IUPAC Nametert-butyl 7-[1-(4-methylphenyl)sulfonyl-3-[6-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]pyrrolo[2,3-b]pyridin-4-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCc1ccc(S(=O)(=O)n2cc(-c3cc(N[C@@H](C)c4ccccc4)ncn3)c3c(Oc4ccc5c(c4)CN(C(=O)OC(C)(C)C)CC5)ccnc32)cc1
InChIInChI=1S/C40H40N6O5S/c1-26-11-15-32(16-12-26)52(48,49)46-24-33(34-22-36(43-25-42-34)44-27(2)28-9-7-6-8-10-28)37-35(17-19-41-38(37)46)50-31-14-13-29-18-20-45(23-30(29)21-31)39(47)51-40(3,4)5/h6-17,19,21-22,24-25,27H,18,20,23H2,1-5H3,(H,42,43,44)/t27-/m0/s1
InChIKeyBOONYMKYZVJKCB-MHZLTWQESA-N
XLogP8.30
TPSA128.54 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.86
LogP ≤ 58.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 7-[1-(4-methylphenyl)sulfonyl-3-[6-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]pyrrolo[2,3-b]pyridin-4-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate with MolForge

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Related Compounds

tert-butyl 7-[3-[2-(2-cyclopropyl-2-oxoethyl)-4-pyridinyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 160714102
tert-butyl 7-[[3-[6-(1,3-thiazol-2-ylmethylamino)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 146275136
4-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrolo[2,3-b]pyridine-3-carboxylic acid
CID 166712814
tert-butyl 7-[[3-(2-morpholin-4-yl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 146274995
tert-butyl 7-[[3-[2-(cyclopropylmethylamino)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 146275116
tert-butyl 7-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 21250582
tert-butyl 7-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 84569944
tert-butyl 7-(methyl-methylidene-oxo-λ6-sulfanyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 142040478
tert-butyl 7-(difluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 166172529
tert-butyl (2S)-4-[5-(2-fluorophenyl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 175580335
tert-butyl 3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate
CID 146275071
[3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(4-phenylphenyl)propyl]carbamoyl 7-[(4-methylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 90916575

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[1-(4-methylphenyl)sulfonyl-3-[6-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]pyrrolo[2,3-b]pyridin-4-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 7-[1-(4-methylphenyl)sulfonyl-3-[6-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]pyrrolo[2,3-b]pyridin-4-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 146275043) is tert-butyl 7-[1-(4-methylphenyl)sulfonyl-3-[6-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]pyrrolo[2,3-b]pyridin-4-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 7-[1-(4-methylphenyl)sulfonyl-3-[6-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]pyrrolo[2,3-b]pyridin-4-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 7-[1-(4-methylphenyl)sulfonyl-3-[6-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]pyrrolo[2,3-b]pyridin-4-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate is Cc1ccc(S(=O)(=O)n2cc(-c3cc(N[C@@H](C)c4ccccc4)ncn3)c3c(Oc4ccc5c(c4)CN(C(=O)OC(C)(C)C)CC5)ccnc32)cc1.
What is the InChIKey of tert-butyl 7-[1-(4-methylphenyl)sulfonyl-3-[6-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]pyrrolo[2,3-b]pyridin-4-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is BOONYMKYZVJKCB-MHZLTWQESA-N. The full InChI is InChI=1S/C40H40N6O5S/c1-26-11-15-32(16-12-26)52(48,49)46-24-33(34-22-36(43-25-42-34)44-27(2)28-9-7-6-8-10-28)37-35(17-19-41-38(37)46)50-31-14-13-29-18-20-45(23-30(29)21-31)39(47)51-40(3,4)5/h6-17,19,21-22,24-25,27H,18,20,23H2,1-5H3,(H,42,43,44)/t27-/m0/s1.
What are the key properties of tert-butyl 7-[1-(4-methylphenyl)sulfonyl-3-[6-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]pyrrolo[2,3-b]pyridin-4-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl 7-[1-(4-methylphenyl)sulfonyl-3-[6-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]pyrrolo[2,3-b]pyridin-4-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 716.86 g/mol, XLogP of 8.30, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[1-(4-methylphenyl)sulfonyl-3-[6-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]pyrrolo[2,3-b]pyridin-4-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 146275043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).