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

C40H40N6O5S — CID 146275085

IUPACtert-butyl 7-[1-(4-methylphenyl)sulfonyl-3-[6-(2-phenylethylamino)pyrimidin-4-yl]pyrrolo[2,3-b]pyridin-4-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCc1ccc(S(=O)(=O)n2cc(-c3cc(NCCc4ccccc4)ncn3)c3c(Oc4ccc5c(c4)CN(C(=O)OC(C)(C)C)CC5)ccnc32)cc1
InChIInChI=1S/C40H40N6O5S/c1-27-10-14-32(15-11-27)52(48,49)46-25-33(34-23-36(44-26-43-34)41-19-16-28-8-6-5-7-9-28)37-35(17-20-42-38(37)46)50-31-13-12-29-18-21-45(24-30(29)22-31)39(47)51-40(2,3)4/h5-15,17,20,22-23,25-26H,16,18-19,21,24H2,1-4H3,(H,41,43,44)
InChIKeyMGRZMPMTVRXFJE-UHFFFAOYSA-N
MW716.86 g/mol
LogP7.78
Rot. Bonds9

About tert-butyl 7-[1-(4-methylphenyl)sulfonyl-3-[6-(2-phenylethylamino)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-phenylethylamino)pyrimidin-4-yl]pyrrolo[2,3-b]pyridin-4-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 146275085) 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-(2-phenylethylamino)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-phenylethylamino)pyrimidin-4-yl]pyrrolo[2,3-b]pyridin-4-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID146275085
Molecular FormulaC40H40N6O5S
Molecular Weight716.86 g/mol
Exact Mass716.28
IUPAC Nametert-butyl 7-[1-(4-methylphenyl)sulfonyl-3-[6-(2-phenylethylamino)pyrimidin-4-yl]pyrrolo[2,3-b]pyridin-4-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCc1ccc(S(=O)(=O)n2cc(-c3cc(NCCc4ccccc4)ncn3)c3c(Oc4ccc5c(c4)CN(C(=O)OC(C)(C)C)CC5)ccnc32)cc1
InChIInChI=1S/C40H40N6O5S/c1-27-10-14-32(15-11-27)52(48,49)46-25-33(34-23-36(44-26-43-34)41-19-16-28-8-6-5-7-9-28)37-35(17-20-42-38(37)46)50-31-13-12-29-18-21-45(24-30(29)22-31)39(47)51-40(2,3)4/h5-15,17,20,22-23,25-26H,16,18-19,21,24H2,1-4H3,(H,41,43,44)
InChIKeyMGRZMPMTVRXFJE-UHFFFAOYSA-N
XLogP7.78
TPSA128.54 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.86
LogP ≤ 57.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 7-[1-(4-methylphenyl)sulfonyl-3-[6-(2-phenylethylamino)pyrimidin-4-yl]pyrrolo[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-[1-(4-methylphenyl)sulfonyl-3-[6-(2-phenylethylamino)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-phenylethylamino)pyrimidin-4-yl]pyrrolo[2,3-b]pyridin-4-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 146275085) is tert-butyl 7-[1-(4-methylphenyl)sulfonyl-3-[6-(2-phenylethylamino)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-phenylethylamino)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-phenylethylamino)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(NCCc4ccccc4)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-phenylethylamino)pyrimidin-4-yl]pyrrolo[2,3-b]pyridin-4-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is MGRZMPMTVRXFJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H40N6O5S/c1-27-10-14-32(15-11-27)52(48,49)46-25-33(34-23-36(44-26-43-34)41-19-16-28-8-6-5-7-9-28)37-35(17-20-42-38(37)46)50-31-13-12-29-18-21-45(24-30(29)22-31)39(47)51-40(2,3)4/h5-15,17,20,22-23,25-26H,16,18-19,21,24H2,1-4H3,(H,41,43,44).
What are the key properties of tert-butyl 7-[1-(4-methylphenyl)sulfonyl-3-[6-(2-phenylethylamino)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-phenylethylamino)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 7.78, 9 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-(2-phenylethylamino)pyrimidin-4-yl]pyrrolo[2,3-b]pyridin-4-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 146275085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).