4-[1-[1-(5-bromo-3-pyridinyl)propyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine

C17H15BrN6 — CID 91205258

IUPAC4-[1-[1-(5-bromo-3-pyridinyl)propyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine
SMILESCCC(c1cncc(Br)c1)n1cc(-c2ncnc3[nH]ccc23)cn1
InChIInChI=1S/C17H15BrN6/c1-2-15(11-5-13(18)8-19-6-11)24-9-12(7-23-24)16-14-3-4-20-17(14)22-10-21-16/h3-10,15H,2H2,1H3,(H,20,21,22)
InChIKeyLKSUFFFNWDLEGL-UHFFFAOYSA-N
MW383.25 g/mol
LogP3.98
Rot. Bonds4

About 4-[1-[1-(5-bromo-3-pyridinyl)propyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine

4-[1-[1-(5-bromo-3-pyridinyl)propyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine (PubChem CID 91205258) has the molecular formula C17H15BrN6 and a molecular weight of 383.25 g/mol. Its IUPAC name is 4-[1-[1-(5-bromo-3-pyridinyl)propyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-[1-[1-(5-bromo-3-pyridinyl)propyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine
PubChem CID91205258
Molecular FormulaC17H15BrN6
Molecular Weight383.25 g/mol
Exact Mass382.05
IUPAC Name4-[1-[1-(5-bromo-3-pyridinyl)propyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine
SMILESCCC(c1cncc(Br)c1)n1cc(-c2ncnc3[nH]ccc23)cn1
InChIInChI=1S/C17H15BrN6/c1-2-15(11-5-13(18)8-19-6-11)24-9-12(7-23-24)16-14-3-4-20-17(14)22-10-21-16/h3-10,15H,2H2,1H3,(H,20,21,22)
InChIKeyLKSUFFFNWDLEGL-UHFFFAOYSA-N
XLogP3.98
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.25
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[1-(5-bromo-3-pyridinyl)propyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine?
The IUPAC name of 4-[1-[1-(5-bromo-3-pyridinyl)propyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine (CID 91205258) is 4-[1-[1-(5-bromo-3-pyridinyl)propyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 4-[1-[1-(5-bromo-3-pyridinyl)propyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 4-[1-[1-(5-bromo-3-pyridinyl)propyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine is CCC(c1cncc(Br)c1)n1cc(-c2ncnc3[nH]ccc23)cn1.
What is the InChIKey of 4-[1-[1-(5-bromo-3-pyridinyl)propyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine?
The InChIKey is LKSUFFFNWDLEGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN6/c1-2-15(11-5-13(18)8-19-6-11)24-9-12(7-23-24)16-14-3-4-20-17(14)22-10-21-16/h3-10,15H,2H2,1H3,(H,20,21,22).
What are the key properties of 4-[1-[1-(5-bromo-3-pyridinyl)propyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine?
4-[1-[1-(5-bromo-3-pyridinyl)propyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine has a molecular weight of 383.25 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[1-(5-bromo-3-pyridinyl)propyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 91205258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).