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

C20H18BrN9O — CID 169273846

IUPACN-(5-bromo-2,3-dihydro-1H-inden-2-yl)-5-[5-[3-(2H-triazol-4-yl)azetidin-1-yl]-1,3,4-oxadiazol-2-yl]pyrimidin-2-amine
SMILESBrc1ccc2c(c1)CC(Nc1ncc(-c3nnc(N4CC(c5cn[nH]n5)C4)o3)cn1)C2
InChIInChI=1S/C20H18BrN9O/c21-15-2-1-11-4-16(5-12(11)3-15)25-19-22-6-13(7-23-19)18-27-28-20(31-18)30-9-14(10-30)17-8-24-29-26-17/h1-3,6-8,14,16H,4-5,9-10H2,(H,22,23,25)(H,24,26,29)
InChIKeyIFAAAPMKWWDUCG-UHFFFAOYSA-N
MW480.33 g/mol
LogP2.59
Rot. Bonds5

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

N-(5-bromo-2,3-dihydro-1H-inden-2-yl)-5-[5-[3-(2H-triazol-4-yl)azetidin-1-yl]-1,3,4-oxadiazol-2-yl]pyrimidin-2-amine (PubChem CID 169273846) has the molecular formula C20H18BrN9O and a molecular weight of 480.33 g/mol. Its IUPAC name is N-(5-bromo-2,3-dihydro-1H-inden-2-yl)-5-[5-[3-(2H-triazol-4-yl)azetidin-1-yl]-1,3,4-oxadiazol-2-yl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-(5-bromo-2,3-dihydro-1H-inden-2-yl)-5-[5-[3-(2H-triazol-4-yl)azetidin-1-yl]-1,3,4-oxadiazol-2-yl]pyrimidin-2-amine
PubChem CID169273846
Molecular FormulaC20H18BrN9O
Molecular Weight480.33 g/mol
Exact Mass479.08
IUPAC NameN-(5-bromo-2,3-dihydro-1H-inden-2-yl)-5-[5-[3-(2H-triazol-4-yl)azetidin-1-yl]-1,3,4-oxadiazol-2-yl]pyrimidin-2-amine
SMILESBrc1ccc2c(c1)CC(Nc1ncc(-c3nnc(N4CC(c5cn[nH]n5)C4)o3)cn1)C2
InChIInChI=1S/C20H18BrN9O/c21-15-2-1-11-4-16(5-12(11)3-15)25-19-22-6-13(7-23-19)18-27-28-20(31-18)30-9-14(10-30)17-8-24-29-26-17/h1-3,6-8,14,16H,4-5,9-10H2,(H,22,23,25)(H,24,26,29)
InChIKeyIFAAAPMKWWDUCG-UHFFFAOYSA-N
XLogP2.59
TPSA121.54 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.33
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-2,3-dihydro-1H-inden-2-yl)-5-[5-[3-(2H-triazol-4-yl)azetidin-1-yl]-1,3,4-oxadiazol-2-yl]pyrimidin-2-amine?
The IUPAC name of N-(5-bromo-2,3-dihydro-1H-inden-2-yl)-5-[5-[3-(2H-triazol-4-yl)azetidin-1-yl]-1,3,4-oxadiazol-2-yl]pyrimidin-2-amine (CID 169273846) is N-(5-bromo-2,3-dihydro-1H-inden-2-yl)-5-[5-[3-(2H-triazol-4-yl)azetidin-1-yl]-1,3,4-oxadiazol-2-yl]pyrimidin-2-amine.
What is the SMILES notation for N-(5-bromo-2,3-dihydro-1H-inden-2-yl)-5-[5-[3-(2H-triazol-4-yl)azetidin-1-yl]-1,3,4-oxadiazol-2-yl]pyrimidin-2-amine?
The canonical SMILES for N-(5-bromo-2,3-dihydro-1H-inden-2-yl)-5-[5-[3-(2H-triazol-4-yl)azetidin-1-yl]-1,3,4-oxadiazol-2-yl]pyrimidin-2-amine is Brc1ccc2c(c1)CC(Nc1ncc(-c3nnc(N4CC(c5cn[nH]n5)C4)o3)cn1)C2.
What is the InChIKey of N-(5-bromo-2,3-dihydro-1H-inden-2-yl)-5-[5-[3-(2H-triazol-4-yl)azetidin-1-yl]-1,3,4-oxadiazol-2-yl]pyrimidin-2-amine?
The InChIKey is IFAAAPMKWWDUCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrN9O/c21-15-2-1-11-4-16(5-12(11)3-15)25-19-22-6-13(7-23-19)18-27-28-20(31-18)30-9-14(10-30)17-8-24-29-26-17/h1-3,6-8,14,16H,4-5,9-10H2,(H,22,23,25)(H,24,26,29).
What are the key properties of N-(5-bromo-2,3-dihydro-1H-inden-2-yl)-5-[5-[3-(2H-triazol-4-yl)azetidin-1-yl]-1,3,4-oxadiazol-2-yl]pyrimidin-2-amine?
N-(5-bromo-2,3-dihydro-1H-inden-2-yl)-5-[5-[3-(2H-triazol-4-yl)azetidin-1-yl]-1,3,4-oxadiazol-2-yl]pyrimidin-2-amine has a molecular weight of 480.33 g/mol, XLogP of 2.59, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-2,3-dihydro-1H-inden-2-yl)-5-[5-[3-(2H-triazol-4-yl)azetidin-1-yl]-1,3,4-oxadiazol-2-yl]pyrimidin-2-amine is sourced from PubChem (CID 169273846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).