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

C16H19BrN4O2 — CID 68875344

IUPACtert-butyl 4-(5-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2ncnc3[nH]cc(Br)c23)CC1
InChIInChI=1S/C16H19BrN4O2/c1-16(2,3)23-15(22)21-6-4-10(5-7-21)13-12-11(17)8-18-14(12)20-9-19-13/h4,8-9H,5-7H2,1-3H3,(H,18,19,20)
InChIKeyGHSLTHNUUUTNRA-UHFFFAOYSA-N
MW379.26 g/mol
LogP3.74
Rot. Bonds1

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

tert-butyl 4-(5-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 68875344) has the molecular formula C16H19BrN4O2 and a molecular weight of 379.26 g/mol. Its IUPAC name is tert-butyl 4-(5-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(5-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID68875344
Molecular FormulaC16H19BrN4O2
Molecular Weight379.26 g/mol
Exact Mass378.07
IUPAC Nametert-butyl 4-(5-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2ncnc3[nH]cc(Br)c23)CC1
InChIInChI=1S/C16H19BrN4O2/c1-16(2,3)23-15(22)21-6-4-10(5-7-21)13-12-11(17)8-18-14(12)20-9-19-13/h4,8-9H,5-7H2,1-3H3,(H,18,19,20)
InChIKeyGHSLTHNUUUTNRA-UHFFFAOYSA-N
XLogP3.74
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 ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(5-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-(5-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate (CID 68875344) is tert-butyl 4-(5-bromo-7H-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-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(5-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CC=C(c2ncnc3[nH]cc(Br)c23)CC1.
What is the InChIKey of tert-butyl 4-(5-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is GHSLTHNUUUTNRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN4O2/c1-16(2,3)23-15(22)21-6-4-10(5-7-21)13-12-11(17)8-18-14(12)20-9-19-13/h4,8-9H,5-7H2,1-3H3,(H,18,19,20).
What are the key properties of tert-butyl 4-(5-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-(5-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 3.74, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(5-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 68875344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).