N-(7-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)-2-(1,1-difluoroethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

C18H18BrF2N5 — CID 162653615

IUPACN-(7-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)-2-(1,1-difluoroethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESCc1cc(NC2CCc3ccc(Br)cc3C2)n2nc(C(C)(F)F)nc2n1
InChIInChI=1S/C18H18BrF2N5/c1-10-7-15(26-17(22-10)24-16(25-26)18(2,20)21)23-14-6-4-11-3-5-13(19)8-12(11)9-14/h3,5,7-8,14,23H,4,6,9H2,1-2H3
InChIKeyWSMWEZWUWJDREU-UHFFFAOYSA-N
MW422.28 g/mol
LogP4.28
Rot. Bonds3

About N-(7-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)-2-(1,1-difluoroethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

N-(7-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)-2-(1,1-difluoroethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (PubChem CID 162653615) has the molecular formula C18H18BrF2N5 and a molecular weight of 422.28 g/mol. Its IUPAC name is N-(7-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)-2-(1,1-difluoroethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound NameN-(7-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)-2-(1,1-difluoroethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
PubChem CID162653615
Molecular FormulaC18H18BrF2N5
Molecular Weight422.28 g/mol
Exact Mass421.07
IUPAC NameN-(7-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)-2-(1,1-difluoroethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESCc1cc(NC2CCc3ccc(Br)cc3C2)n2nc(C(C)(F)F)nc2n1
InChIInChI=1S/C18H18BrF2N5/c1-10-7-15(26-17(22-10)24-16(25-26)18(2,20)21)23-14-6-4-11-3-5-13(19)8-12(11)9-14/h3,5,7-8,14,23H,4,6,9H2,1-2H3
InChIKeyWSMWEZWUWJDREU-UHFFFAOYSA-N
XLogP4.28
TPSA55.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.28
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-(7-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)-2-(1,1-difluoroethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(7-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)-2-(1,1-difluoroethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of N-(7-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)-2-(1,1-difluoroethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (CID 162653615) is N-(7-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)-2-(1,1-difluoroethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for N-(7-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)-2-(1,1-difluoroethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for N-(7-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)-2-(1,1-difluoroethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is Cc1cc(NC2CCc3ccc(Br)cc3C2)n2nc(C(C)(F)F)nc2n1.
What is the InChIKey of N-(7-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)-2-(1,1-difluoroethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is WSMWEZWUWJDREU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrF2N5/c1-10-7-15(26-17(22-10)24-16(25-26)18(2,20)21)23-14-6-4-11-3-5-13(19)8-12(11)9-14/h3,5,7-8,14,23H,4,6,9H2,1-2H3.
What are the key properties of N-(7-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)-2-(1,1-difluoroethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
N-(7-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)-2-(1,1-difluoroethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 422.28 g/mol, XLogP of 4.28, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)-2-(1,1-difluoroethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 162653615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).