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

C16H19BrN4O2 — CID 175829353

IUPACtert-butyl 2-(6-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=CCC1c1ncnc2[nH]c(Br)cc12
InChIInChI=1S/C16H19BrN4O2/c1-16(2,3)23-15(22)21-7-5-4-6-11(21)13-10-8-12(17)20-14(10)19-9-18-13/h4-5,8-9,11H,6-7H2,1-3H3,(H,18,19,20)
InChIKeyQCJXQCRLWVCKTM-UHFFFAOYSA-N
MW379.26 g/mol
LogP3.96
Rot. Bonds1

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

tert-butyl 2-(6-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 175829353) has the molecular formula C16H19BrN4O2 and a molecular weight of 379.26 g/mol. Its IUPAC name is tert-butyl 2-(6-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(6-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID175829353
Molecular FormulaC16H19BrN4O2
Molecular Weight379.26 g/mol
Exact Mass378.07
IUPAC Nametert-butyl 2-(6-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=CCC1c1ncnc2[nH]c(Br)cc12
InChIInChI=1S/C16H19BrN4O2/c1-16(2,3)23-15(22)21-7-5-4-6-11(21)13-10-8-12(17)20-14(10)19-9-18-13/h4-5,8-9,11H,6-7H2,1-3H3,(H,18,19,20)
InChIKeyQCJXQCRLWVCKTM-UHFFFAOYSA-N
XLogP3.96
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.26
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(6-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 2-(6-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate (CID 175829353) is tert-butyl 2-(6-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(6-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(6-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CC=CCC1c1ncnc2[nH]c(Br)cc12.
What is the InChIKey of tert-butyl 2-(6-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is QCJXQCRLWVCKTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN4O2/c1-16(2,3)23-15(22)21-7-5-4-6-11(21)13-10-8-12(17)20-14(10)19-9-18-13/h4-5,8-9,11H,6-7H2,1-3H3,(H,18,19,20).
What are the key properties of tert-butyl 2-(6-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 2-(6-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 379.26 g/mol, XLogP of 3.96, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(6-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 175829353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).