[4-[1-[5-[2-[(5-bromo-2,3-dihydro-1H-inden-2-yl)amino]pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]azetidin-3-yl]triazol-1-yl]methyl 2,2-dimethylpropanoate

C26H28BrN9O3 — CID 169273870

IUPAC[4-[1-[5-[2-[(5-bromo-2,3-dihydro-1H-inden-2-yl)amino]pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]azetidin-3-yl]triazol-1-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCn1cc(C2CN(c3nnc(-c4cnc(NC5Cc6ccc(Br)cc6C5)nc4)o3)C2)nn1
InChIInChI=1S/C26H28BrN9O3/c1-26(2,3)23(37)38-14-36-13-21(31-34-36)18-11-35(12-18)25-33-32-22(39-25)17-9-28-24(29-10-17)30-20-7-15-4-5-19(27)6-16(15)8-20/h4-6,9-10,13,18,20H,7-8,11-12,14H2,1-3H3,(H,28,29,30)
InChIKeyLYZBCKHWCOMOMW-UHFFFAOYSA-N
MW594.47 g/mol
LogP3.61
Rot. Bonds7

About [4-[1-[5-[2-[(5-bromo-2,3-dihydro-1H-inden-2-yl)amino]pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]azetidin-3-yl]triazol-1-yl]methyl 2,2-dimethylpropanoate

[4-[1-[5-[2-[(5-bromo-2,3-dihydro-1H-inden-2-yl)amino]pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]azetidin-3-yl]triazol-1-yl]methyl 2,2-dimethylpropanoate (PubChem CID 169273870) has the molecular formula C26H28BrN9O3 and a molecular weight of 594.47 g/mol. Its IUPAC name is [4-[1-[5-[2-[(5-bromo-2,3-dihydro-1H-inden-2-yl)amino]pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]azetidin-3-yl]triazol-1-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-[1-[5-[2-[(5-bromo-2,3-dihydro-1H-inden-2-yl)amino]pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]azetidin-3-yl]triazol-1-yl]methyl 2,2-dimethylpropanoate
PubChem CID169273870
Molecular FormulaC26H28BrN9O3
Molecular Weight594.47 g/mol
Exact Mass593.15
IUPAC Name[4-[1-[5-[2-[(5-bromo-2,3-dihydro-1H-inden-2-yl)amino]pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]azetidin-3-yl]triazol-1-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCn1cc(C2CN(c3nnc(-c4cnc(NC5Cc6ccc(Br)cc6C5)nc4)o3)C2)nn1
InChIInChI=1S/C26H28BrN9O3/c1-26(2,3)23(37)38-14-36-13-21(31-34-36)18-11-35(12-18)25-33-32-22(39-25)17-9-28-24(29-10-17)30-20-7-15-4-5-19(27)6-16(15)8-20/h4-6,9-10,13,18,20H,7-8,11-12,14H2,1-3H3,(H,28,29,30)
InChIKeyLYZBCKHWCOMOMW-UHFFFAOYSA-N
XLogP3.61
TPSA136.98 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.47
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze [4-[1-[5-[2-[(5-bromo-2,3-dihydro-1H-inden-2-yl)amino]pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]azetidin-3-yl]triazol-1-yl]methyl 2,2-dimethylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[1-[5-[2-[(5-bromo-2,3-dihydro-1H-inden-2-yl)amino]pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]azetidin-3-yl]triazol-1-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [4-[1-[5-[2-[(5-bromo-2,3-dihydro-1H-inden-2-yl)amino]pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]azetidin-3-yl]triazol-1-yl]methyl 2,2-dimethylpropanoate (CID 169273870) is [4-[1-[5-[2-[(5-bromo-2,3-dihydro-1H-inden-2-yl)amino]pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]azetidin-3-yl]triazol-1-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [4-[1-[5-[2-[(5-bromo-2,3-dihydro-1H-inden-2-yl)amino]pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]azetidin-3-yl]triazol-1-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [4-[1-[5-[2-[(5-bromo-2,3-dihydro-1H-inden-2-yl)amino]pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]azetidin-3-yl]triazol-1-yl]methyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCn1cc(C2CN(c3nnc(-c4cnc(NC5Cc6ccc(Br)cc6C5)nc4)o3)C2)nn1.
What is the InChIKey of [4-[1-[5-[2-[(5-bromo-2,3-dihydro-1H-inden-2-yl)amino]pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]azetidin-3-yl]triazol-1-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is LYZBCKHWCOMOMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28BrN9O3/c1-26(2,3)23(37)38-14-36-13-21(31-34-36)18-11-35(12-18)25-33-32-22(39-25)17-9-28-24(29-10-17)30-20-7-15-4-5-19(27)6-16(15)8-20/h4-6,9-10,13,18,20H,7-8,11-12,14H2,1-3H3,(H,28,29,30).
What are the key properties of [4-[1-[5-[2-[(5-bromo-2,3-dihydro-1H-inden-2-yl)amino]pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]azetidin-3-yl]triazol-1-yl]methyl 2,2-dimethylpropanoate?
[4-[1-[5-[2-[(5-bromo-2,3-dihydro-1H-inden-2-yl)amino]pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]azetidin-3-yl]triazol-1-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 594.47 g/mol, XLogP of 3.61, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-[5-[2-[(5-bromo-2,3-dihydro-1H-inden-2-yl)amino]pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]azetidin-3-yl]triazol-1-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 169273870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).