7-bromo-4-[1-[[6-[(2-fluorophenoxy)methyl]-2-pyridinyl]methyl]triazol-4-yl]thieno[3,2-d]pyrimidin-2-amine

C21H15BrFN7OS — CID 164855106

IUPAC7-bromo-4-[1-[[6-[(2-fluorophenoxy)methyl]-2-pyridinyl]methyl]triazol-4-yl]thieno[3,2-d]pyrimidin-2-amine
SMILESNc1nc(-c2cn(Cc3cccc(COc4ccccc4F)n3)nn2)c2scc(Br)c2n1
InChIInChI=1S/C21H15BrFN7OS/c22-14-11-32-20-18(14)26-21(24)27-19(20)16-9-30(29-28-16)8-12-4-3-5-13(25-12)10-31-17-7-2-1-6-15(17)23/h1-7,9,11H,8,10H2,(H2,24,26,27)
InChIKeyHBBHJOFBFSCWBE-UHFFFAOYSA-N
MW512.37 g/mol
LogP4.46
Rot. Bonds6

About 7-bromo-4-[1-[[6-[(2-fluorophenoxy)methyl]-2-pyridinyl]methyl]triazol-4-yl]thieno[3,2-d]pyrimidin-2-amine

7-bromo-4-[1-[[6-[(2-fluorophenoxy)methyl]-2-pyridinyl]methyl]triazol-4-yl]thieno[3,2-d]pyrimidin-2-amine (PubChem CID 164855106) has the molecular formula C21H15BrFN7OS and a molecular weight of 512.37 g/mol. Its IUPAC name is 7-bromo-4-[1-[[6-[(2-fluorophenoxy)methyl]-2-pyridinyl]methyl]triazol-4-yl]thieno[3,2-d]pyrimidin-2-amine.

Molecular Properties

Compound Name7-bromo-4-[1-[[6-[(2-fluorophenoxy)methyl]-2-pyridinyl]methyl]triazol-4-yl]thieno[3,2-d]pyrimidin-2-amine
PubChem CID164855106
Molecular FormulaC21H15BrFN7OS
Molecular Weight512.37 g/mol
Exact Mass511.02
IUPAC Name7-bromo-4-[1-[[6-[(2-fluorophenoxy)methyl]-2-pyridinyl]methyl]triazol-4-yl]thieno[3,2-d]pyrimidin-2-amine
SMILESNc1nc(-c2cn(Cc3cccc(COc4ccccc4F)n3)nn2)c2scc(Br)c2n1
InChIInChI=1S/C21H15BrFN7OS/c22-14-11-32-20-18(14)26-21(24)27-19(20)16-9-30(29-28-16)8-12-4-3-5-13(25-12)10-31-17-7-2-1-6-15(17)23/h1-7,9,11H,8,10H2,(H2,24,26,27)
InChIKeyHBBHJOFBFSCWBE-UHFFFAOYSA-N
XLogP4.46
TPSA104.63 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.37
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-4-[1-[[6-[(2-fluorophenoxy)methyl]-2-pyridinyl]methyl]triazol-4-yl]thieno[3,2-d]pyrimidin-2-amine?
The IUPAC name of 7-bromo-4-[1-[[6-[(2-fluorophenoxy)methyl]-2-pyridinyl]methyl]triazol-4-yl]thieno[3,2-d]pyrimidin-2-amine (CID 164855106) is 7-bromo-4-[1-[[6-[(2-fluorophenoxy)methyl]-2-pyridinyl]methyl]triazol-4-yl]thieno[3,2-d]pyrimidin-2-amine.
What is the SMILES notation for 7-bromo-4-[1-[[6-[(2-fluorophenoxy)methyl]-2-pyridinyl]methyl]triazol-4-yl]thieno[3,2-d]pyrimidin-2-amine?
The canonical SMILES for 7-bromo-4-[1-[[6-[(2-fluorophenoxy)methyl]-2-pyridinyl]methyl]triazol-4-yl]thieno[3,2-d]pyrimidin-2-amine is Nc1nc(-c2cn(Cc3cccc(COc4ccccc4F)n3)nn2)c2scc(Br)c2n1.
What is the InChIKey of 7-bromo-4-[1-[[6-[(2-fluorophenoxy)methyl]-2-pyridinyl]methyl]triazol-4-yl]thieno[3,2-d]pyrimidin-2-amine?
The InChIKey is HBBHJOFBFSCWBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15BrFN7OS/c22-14-11-32-20-18(14)26-21(24)27-19(20)16-9-30(29-28-16)8-12-4-3-5-13(25-12)10-31-17-7-2-1-6-15(17)23/h1-7,9,11H,8,10H2,(H2,24,26,27).
What are the key properties of 7-bromo-4-[1-[[6-[(2-fluorophenoxy)methyl]-2-pyridinyl]methyl]triazol-4-yl]thieno[3,2-d]pyrimidin-2-amine?
7-bromo-4-[1-[[6-[(2-fluorophenoxy)methyl]-2-pyridinyl]methyl]triazol-4-yl]thieno[3,2-d]pyrimidin-2-amine has a molecular weight of 512.37 g/mol, XLogP of 4.46, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-4-[1-[[6-[(2-fluorophenoxy)methyl]-2-pyridinyl]methyl]triazol-4-yl]thieno[3,2-d]pyrimidin-2-amine is sourced from PubChem (CID 164855106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).