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

C40H34Br2F2N18O2 — CID 174173708

IUPACN-(5-bromo-2,3-dihydro-1H-inden-2-yl)-5-[5-[3-fluoro-3-(2H-triazol-4-yl)azetidin-1-yl]-1,3,4-oxadiazol-2-yl]pyrimidin-2-amine
SMILESFC1(c2cn[nH]n2)CN(c2nnc(-c3cnc(NC4Cc5ccc(Br)cc5C4)nc3)o2)C1.FC1(c2cn[nH]n2)CN(c2nnc(-c3cnc(NC4Cc5ccc(Br)cc5C4)nc3)o2)C1
InChIInChI=1S/2C20H17BrFN9O/c2*21-14-2-1-11-4-15(5-12(11)3-14)26-18-23-6-13(7-24-18)17-28-29-19(32-17)31-9-20(22,10-31)16-8-25-30-27-16/h2*1-3,6-8,15H,4-5,9-10H2,(H,23,24,26)(H,25,27,30)
InChIKeyZQZLPSCURRGSQK-UHFFFAOYSA-N
MW996.64 g/mol
LogP5.34
Rot. Bonds10

About N-(5-bromo-2,3-dihydro-1H-inden-2-yl)-5-[5-[3-fluoro-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-fluoro-3-(2H-triazol-4-yl)azetidin-1-yl]-1,3,4-oxadiazol-2-yl]pyrimidin-2-amine (PubChem CID 174173708) has the molecular formula C40H34Br2F2N18O2 and a molecular weight of 996.64 g/mol. Its IUPAC name is N-(5-bromo-2,3-dihydro-1H-inden-2-yl)-5-[5-[3-fluoro-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-fluoro-3-(2H-triazol-4-yl)azetidin-1-yl]-1,3,4-oxadiazol-2-yl]pyrimidin-2-amine
PubChem CID174173708
Molecular FormulaC40H34Br2F2N18O2
Molecular Weight996.64 g/mol
Exact Mass994.14
IUPAC NameN-(5-bromo-2,3-dihydro-1H-inden-2-yl)-5-[5-[3-fluoro-3-(2H-triazol-4-yl)azetidin-1-yl]-1,3,4-oxadiazol-2-yl]pyrimidin-2-amine
SMILESFC1(c2cn[nH]n2)CN(c2nnc(-c3cnc(NC4Cc5ccc(Br)cc5C4)nc3)o2)C1.FC1(c2cn[nH]n2)CN(c2nnc(-c3cnc(NC4Cc5ccc(Br)cc5C4)nc3)o2)C1
InChIInChI=1S/2C20H17BrFN9O/c2*21-14-2-1-11-4-15(5-12(11)3-14)26-18-23-6-13(7-24-18)17-28-29-19(32-17)31-9-20(22,10-31)16-8-25-30-27-16/h2*1-3,6-8,15H,4-5,9-10H2,(H,23,24,26)(H,25,27,30)
InChIKeyZQZLPSCURRGSQK-UHFFFAOYSA-N
XLogP5.34
TPSA243.08 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds10
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500996.64
LogP ≤ 55.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

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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-fluoro-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-fluoro-3-(2H-triazol-4-yl)azetidin-1-yl]-1,3,4-oxadiazol-2-yl]pyrimidin-2-amine (CID 174173708) is N-(5-bromo-2,3-dihydro-1H-inden-2-yl)-5-[5-[3-fluoro-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-fluoro-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-fluoro-3-(2H-triazol-4-yl)azetidin-1-yl]-1,3,4-oxadiazol-2-yl]pyrimidin-2-amine is FC1(c2cn[nH]n2)CN(c2nnc(-c3cnc(NC4Cc5ccc(Br)cc5C4)nc3)o2)C1.FC1(c2cn[nH]n2)CN(c2nnc(-c3cnc(NC4Cc5ccc(Br)cc5C4)nc3)o2)C1.
What is the InChIKey of N-(5-bromo-2,3-dihydro-1H-inden-2-yl)-5-[5-[3-fluoro-3-(2H-triazol-4-yl)azetidin-1-yl]-1,3,4-oxadiazol-2-yl]pyrimidin-2-amine?
The InChIKey is ZQZLPSCURRGSQK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H17BrFN9O/c2*21-14-2-1-11-4-15(5-12(11)3-14)26-18-23-6-13(7-24-18)17-28-29-19(32-17)31-9-20(22,10-31)16-8-25-30-27-16/h2*1-3,6-8,15H,4-5,9-10H2,(H,23,24,26)(H,25,27,30).
What are the key properties of N-(5-bromo-2,3-dihydro-1H-inden-2-yl)-5-[5-[3-fluoro-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-fluoro-3-(2H-triazol-4-yl)azetidin-1-yl]-1,3,4-oxadiazol-2-yl]pyrimidin-2-amine has a molecular weight of 996.64 g/mol, XLogP of 5.34, 10 rotatable bonds, 4 hydrogen bond donors, and 18 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-fluoro-3-(2H-triazol-4-yl)azetidin-1-yl]-1,3,4-oxadiazol-2-yl]pyrimidin-2-amine is sourced from PubChem (CID 174173708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).