tert-butyl 4-[5-bromo-7-(2-ethoxy-2-oxoethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

C20H25BrN4O4 — CID 68875372

IUPACtert-butyl 4-[5-bromo-7-(2-ethoxy-2-oxoethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCCOC(=O)Cn1cc(Br)c2c(C3=CCN(C(=O)OC(C)(C)C)CC3)ncnc21
InChIInChI=1S/C20H25BrN4O4/c1-5-28-15(26)11-25-10-14(21)16-17(22-12-23-18(16)25)13-6-8-24(9-7-13)19(27)29-20(2,3)4/h6,10,12H,5,7-9,11H2,1-4H3
InChIKeyQEPYIRTVIURKBR-UHFFFAOYSA-N
MW465.35 g/mol
LogP3.78
Rot. Bonds4

About tert-butyl 4-[5-bromo-7-(2-ethoxy-2-oxoethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[5-bromo-7-(2-ethoxy-2-oxoethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 68875372) has the molecular formula C20H25BrN4O4 and a molecular weight of 465.35 g/mol. Its IUPAC name is tert-butyl 4-[5-bromo-7-(2-ethoxy-2-oxoethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-bromo-7-(2-ethoxy-2-oxoethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID68875372
Molecular FormulaC20H25BrN4O4
Molecular Weight465.35 g/mol
Exact Mass464.11
IUPAC Nametert-butyl 4-[5-bromo-7-(2-ethoxy-2-oxoethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCCOC(=O)Cn1cc(Br)c2c(C3=CCN(C(=O)OC(C)(C)C)CC3)ncnc21
InChIInChI=1S/C20H25BrN4O4/c1-5-28-15(26)11-25-10-14(21)16-17(22-12-23-18(16)25)13-6-8-24(9-7-13)19(27)29-20(2,3)4/h6,10,12H,5,7-9,11H2,1-4H3
InChIKeyQEPYIRTVIURKBR-UHFFFAOYSA-N
XLogP3.78
TPSA86.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.35
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-bromo-7-(2-ethoxy-2-oxoethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-bromo-7-(2-ethoxy-2-oxoethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 68875372) is tert-butyl 4-[5-bromo-7-(2-ethoxy-2-oxoethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-bromo-7-(2-ethoxy-2-oxoethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-bromo-7-(2-ethoxy-2-oxoethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is CCOC(=O)Cn1cc(Br)c2c(C3=CCN(C(=O)OC(C)(C)C)CC3)ncnc21.
What is the InChIKey of tert-butyl 4-[5-bromo-7-(2-ethoxy-2-oxoethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is QEPYIRTVIURKBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BrN4O4/c1-5-28-15(26)11-25-10-14(21)16-17(22-12-23-18(16)25)13-6-8-24(9-7-13)19(27)29-20(2,3)4/h6,10,12H,5,7-9,11H2,1-4H3.
What are the key properties of tert-butyl 4-[5-bromo-7-(2-ethoxy-2-oxoethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[5-bromo-7-(2-ethoxy-2-oxoethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 465.35 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-bromo-7-(2-ethoxy-2-oxoethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 68875372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).