3-(5-bromo-2-methyl-1,2,4-triazol-3-yl)-1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-ol

C14H16BrN7O — CID 167903291

IUPAC3-(5-bromo-2-methyl-1,2,4-triazol-3-yl)-1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-ol
SMILESCCc1c[nH]c2ncnc(N3CC(O)(c4nc(Br)nn4C)C3)c12
InChIInChI=1S/C14H16BrN7O/c1-3-8-4-16-10-9(8)11(18-7-17-10)22-5-14(23,6-22)12-19-13(15)20-21(12)2/h4,7,23H,3,5-6H2,1-2H3,(H,16,17,18)
InChIKeyIKEMKFDOZOIJPX-UHFFFAOYSA-N
MW378.23 g/mol
LogP1.12
Rot. Bonds3

About 3-(5-bromo-2-methyl-1,2,4-triazol-3-yl)-1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-ol

3-(5-bromo-2-methyl-1,2,4-triazol-3-yl)-1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-ol (PubChem CID 167903291) has the molecular formula C14H16BrN7O and a molecular weight of 378.23 g/mol. Its IUPAC name is 3-(5-bromo-2-methyl-1,2,4-triazol-3-yl)-1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-ol.

Molecular Properties

Compound Name3-(5-bromo-2-methyl-1,2,4-triazol-3-yl)-1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-ol
PubChem CID167903291
Molecular FormulaC14H16BrN7O
Molecular Weight378.23 g/mol
Exact Mass377.06
IUPAC Name3-(5-bromo-2-methyl-1,2,4-triazol-3-yl)-1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-ol
SMILESCCc1c[nH]c2ncnc(N3CC(O)(c4nc(Br)nn4C)C3)c12
InChIInChI=1S/C14H16BrN7O/c1-3-8-4-16-10-9(8)11(18-7-17-10)22-5-14(23,6-22)12-19-13(15)20-21(12)2/h4,7,23H,3,5-6H2,1-2H3,(H,16,17,18)
InChIKeyIKEMKFDOZOIJPX-UHFFFAOYSA-N
XLogP1.12
TPSA95.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.23
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-(5-bromo-2-methyl-1,2,4-triazol-3-yl)-1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-ol with MolForge

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Launch Full Analysis

Related Compounds

1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-phenylazetidin-3-ol
CID 167891247
3-cyclopropyl-1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-ol
CID 167819507
5-ethyl-4-(3-methoxy-3-methylazetidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidine
CID 167797899
1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-(methoxymethyl)azetidin-3-ol
CID 167859747
4-(2,5-dihydropyrrol-1-yl)-5-ethyl-7H-pyrrolo[2,3-d]pyrimidine
CID 167791688
5-ethyl-4-(3-ethyl-3-phenylazetidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidine
CID 167869276
1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-ol
CID 167868077
methyl 1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-methylpyrrolidine-3-carboxylate
CID 167845501
5-ethyl-4-(3-propan-2-ylazetidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidine
CID 167944927
4-cyclobutyl-1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-ol
CID 167770192
4-cyclohexyl-1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-ol
CID 167879818
6-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6-azaspiro[3.5]nonan-9-amine
CID 167944379

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-2-methyl-1,2,4-triazol-3-yl)-1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-ol?
The IUPAC name of 3-(5-bromo-2-methyl-1,2,4-triazol-3-yl)-1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-ol (CID 167903291) is 3-(5-bromo-2-methyl-1,2,4-triazol-3-yl)-1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-ol.
What is the SMILES notation for 3-(5-bromo-2-methyl-1,2,4-triazol-3-yl)-1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-ol?
The canonical SMILES for 3-(5-bromo-2-methyl-1,2,4-triazol-3-yl)-1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-ol is CCc1c[nH]c2ncnc(N3CC(O)(c4nc(Br)nn4C)C3)c12.
What is the InChIKey of 3-(5-bromo-2-methyl-1,2,4-triazol-3-yl)-1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-ol?
The InChIKey is IKEMKFDOZOIJPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN7O/c1-3-8-4-16-10-9(8)11(18-7-17-10)22-5-14(23,6-22)12-19-13(15)20-21(12)2/h4,7,23H,3,5-6H2,1-2H3,(H,16,17,18).
What are the key properties of 3-(5-bromo-2-methyl-1,2,4-triazol-3-yl)-1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-ol?
3-(5-bromo-2-methyl-1,2,4-triazol-3-yl)-1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-ol has a molecular weight of 378.23 g/mol, XLogP of 1.12, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-2-methyl-1,2,4-triazol-3-yl)-1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-ol is sourced from PubChem (CID 167903291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).