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

C39H39N7O5S — CID 146275044

IUPACtert-butyl 7-[1-(4-methylphenyl)sulfonyl-3-[6-(2-pyridin-3-ylethylamino)pyrimidin-4-yl]pyrrolo[2,3-b]pyridin-4-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCc1ccc(S(=O)(=O)n2cc(-c3cc(NCCc4cccnc4)ncn3)c3c(Oc4ccc5c(c4)CN(C(=O)OC(C)(C)C)CC5)ccnc32)cc1
InChIInChI=1S/C39H39N7O5S/c1-26-7-11-31(12-8-26)52(48,49)46-24-32(33-21-35(44-25-43-33)41-17-13-27-6-5-16-40-22-27)36-34(14-18-42-37(36)46)50-30-10-9-28-15-19-45(23-29(28)20-30)38(47)51-39(2,3)4/h5-12,14,16,18,20-22,24-25H,13,15,17,19,23H2,1-4H3,(H,41,43,44)
InChIKeyOORDZVIWYADKJZ-UHFFFAOYSA-N
MW717.85 g/mol
LogP7.17
Rot. Bonds9

About tert-butyl 7-[1-(4-methylphenyl)sulfonyl-3-[6-(2-pyridin-3-ylethylamino)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-(2-pyridin-3-ylethylamino)pyrimidin-4-yl]pyrrolo[2,3-b]pyridin-4-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 146275044) has the molecular formula C39H39N7O5S and a molecular weight of 717.85 g/mol. Its IUPAC name is tert-butyl 7-[1-(4-methylphenyl)sulfonyl-3-[6-(2-pyridin-3-ylethylamino)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-(2-pyridin-3-ylethylamino)pyrimidin-4-yl]pyrrolo[2,3-b]pyridin-4-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID146275044
Molecular FormulaC39H39N7O5S
Molecular Weight717.85 g/mol
Exact Mass717.27
IUPAC Nametert-butyl 7-[1-(4-methylphenyl)sulfonyl-3-[6-(2-pyridin-3-ylethylamino)pyrimidin-4-yl]pyrrolo[2,3-b]pyridin-4-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCc1ccc(S(=O)(=O)n2cc(-c3cc(NCCc4cccnc4)ncn3)c3c(Oc4ccc5c(c4)CN(C(=O)OC(C)(C)C)CC5)ccnc32)cc1
InChIInChI=1S/C39H39N7O5S/c1-26-7-11-31(12-8-26)52(48,49)46-24-32(33-21-35(44-25-43-33)41-17-13-27-6-5-16-40-22-27)36-34(14-18-42-37(36)46)50-30-10-9-28-15-19-45(23-29(28)20-30)38(47)51-39(2,3)4/h5-12,14,16,18,20-22,24-25H,13,15,17,19,23H2,1-4H3,(H,41,43,44)
InChIKeyOORDZVIWYADKJZ-UHFFFAOYSA-N
XLogP7.17
TPSA141.43 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500717.85
LogP ≤ 57.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[1-(4-methylphenyl)sulfonyl-3-[6-(2-pyridin-3-ylethylamino)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-(2-pyridin-3-ylethylamino)pyrimidin-4-yl]pyrrolo[2,3-b]pyridin-4-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 146275044) is tert-butyl 7-[1-(4-methylphenyl)sulfonyl-3-[6-(2-pyridin-3-ylethylamino)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-(2-pyridin-3-ylethylamino)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-(2-pyridin-3-ylethylamino)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(NCCc4cccnc4)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-(2-pyridin-3-ylethylamino)pyrimidin-4-yl]pyrrolo[2,3-b]pyridin-4-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is OORDZVIWYADKJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H39N7O5S/c1-26-7-11-31(12-8-26)52(48,49)46-24-32(33-21-35(44-25-43-33)41-17-13-27-6-5-16-40-22-27)36-34(14-18-42-37(36)46)50-30-10-9-28-15-19-45(23-29(28)20-30)38(47)51-39(2,3)4/h5-12,14,16,18,20-22,24-25H,13,15,17,19,23H2,1-4H3,(H,41,43,44).
What are the key properties of tert-butyl 7-[1-(4-methylphenyl)sulfonyl-3-[6-(2-pyridin-3-ylethylamino)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-(2-pyridin-3-ylethylamino)pyrimidin-4-yl]pyrrolo[2,3-b]pyridin-4-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 717.85 g/mol, XLogP of 7.17, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[1-(4-methylphenyl)sulfonyl-3-[6-(2-pyridin-3-ylethylamino)pyrimidin-4-yl]pyrrolo[2,3-b]pyridin-4-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 146275044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).