4-[1-(1-benzofuran-6-ylmethyl)triazol-4-yl]-7-bromothieno[3,2-d]pyrimidin-2-amine

C17H11BrN6OS — CID 164855170

IUPAC4-[1-(1-benzofuran-6-ylmethyl)triazol-4-yl]-7-bromothieno[3,2-d]pyrimidin-2-amine
SMILESNc1nc(-c2cn(Cc3ccc4ccoc4c3)nn2)c2scc(Br)c2n1
InChIInChI=1S/C17H11BrN6OS/c18-11-8-26-16-14(11)20-17(19)21-15(16)12-7-24(23-22-12)6-9-1-2-10-3-4-25-13(10)5-9/h1-5,7-8H,6H2,(H2,19,20,21)
InChIKeyIIDLGZHUDSWEQI-UHFFFAOYSA-N
MW427.29 g/mol
LogP4.09
Rot. Bonds3

About 4-[1-(1-benzofuran-6-ylmethyl)triazol-4-yl]-7-bromothieno[3,2-d]pyrimidin-2-amine

4-[1-(1-benzofuran-6-ylmethyl)triazol-4-yl]-7-bromothieno[3,2-d]pyrimidin-2-amine (PubChem CID 164855170) has the molecular formula C17H11BrN6OS and a molecular weight of 427.29 g/mol. Its IUPAC name is 4-[1-(1-benzofuran-6-ylmethyl)triazol-4-yl]-7-bromothieno[3,2-d]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[1-(1-benzofuran-6-ylmethyl)triazol-4-yl]-7-bromothieno[3,2-d]pyrimidin-2-amine
PubChem CID164855170
Molecular FormulaC17H11BrN6OS
Molecular Weight427.29 g/mol
Exact Mass425.99
IUPAC Name4-[1-(1-benzofuran-6-ylmethyl)triazol-4-yl]-7-bromothieno[3,2-d]pyrimidin-2-amine
SMILESNc1nc(-c2cn(Cc3ccc4ccoc4c3)nn2)c2scc(Br)c2n1
InChIInChI=1S/C17H11BrN6OS/c18-11-8-26-16-14(11)20-17(19)21-15(16)12-7-24(23-22-12)6-9-1-2-10-3-4-25-13(10)5-9/h1-5,7-8H,6H2,(H2,19,20,21)
InChIKeyIIDLGZHUDSWEQI-UHFFFAOYSA-N
XLogP4.09
TPSA95.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.29
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

7-bromo-4-[1-[[6-(methoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]thieno[3,2-d]pyrimidin-2-amine
CID 164855127
2-[6-[[4-(2-amino-7-bromothieno[3,2-d]pyrimidin-4-yl)triazol-1-yl]methyl]-2-pyridinyl]-2-methylpropanenitrile
CID 164855097
2-[6-[[4-(2-amino-6-methylthieno[3,2-d]pyrimidin-4-yl)triazol-1-yl]methyl]-2-pyridinyl]propan-2-ol
CID 164855146
2-bromo-4-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]pyridine
CID 86680800
2-[1-[(5-bromothiophen-3-yl)methyl]triazol-4-yl]acetic acid
CID 107461850
1-[(3-benzylphenyl)methyl]-4-phenyltriazole
CID 11993966
1-[(4-bromothiophen-2-yl)methyl]triazol-4-amine
CID 79542195
5-(3-fluorophenyl)-3-[1-[(3-fluorophenyl)methyl]triazol-4-yl]-1,2,4-oxadiazole
CID 53170049
5-[1-[(3-hydroxyphenyl)methyl]triazol-4-yl]benzene-1,3-diol
CID 57399005
4-(3-methylphenyl)-6-[1-(pyridin-3-ylmethyl)triazol-4-yl]pyrimidin-2-amine
CID 163549701
3-[(4-fluoro-3-methylphenyl)methyl]-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-5-amine
CID 142152959
4-[1-[(2,4-difluorophenyl)methyl]triazol-4-yl]-6-(3-methylphenyl)pyrimidin-2-amine
CID 164957924

Frequently Asked Questions

What is the IUPAC name of 4-[1-(1-benzofuran-6-ylmethyl)triazol-4-yl]-7-bromothieno[3,2-d]pyrimidin-2-amine?
The IUPAC name of 4-[1-(1-benzofuran-6-ylmethyl)triazol-4-yl]-7-bromothieno[3,2-d]pyrimidin-2-amine (CID 164855170) is 4-[1-(1-benzofuran-6-ylmethyl)triazol-4-yl]-7-bromothieno[3,2-d]pyrimidin-2-amine.
What is the SMILES notation for 4-[1-(1-benzofuran-6-ylmethyl)triazol-4-yl]-7-bromothieno[3,2-d]pyrimidin-2-amine?
The canonical SMILES for 4-[1-(1-benzofuran-6-ylmethyl)triazol-4-yl]-7-bromothieno[3,2-d]pyrimidin-2-amine is Nc1nc(-c2cn(Cc3ccc4ccoc4c3)nn2)c2scc(Br)c2n1.
What is the InChIKey of 4-[1-(1-benzofuran-6-ylmethyl)triazol-4-yl]-7-bromothieno[3,2-d]pyrimidin-2-amine?
The InChIKey is IIDLGZHUDSWEQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrN6OS/c18-11-8-26-16-14(11)20-17(19)21-15(16)12-7-24(23-22-12)6-9-1-2-10-3-4-25-13(10)5-9/h1-5,7-8H,6H2,(H2,19,20,21).
What are the key properties of 4-[1-(1-benzofuran-6-ylmethyl)triazol-4-yl]-7-bromothieno[3,2-d]pyrimidin-2-amine?
4-[1-(1-benzofuran-6-ylmethyl)triazol-4-yl]-7-bromothieno[3,2-d]pyrimidin-2-amine has a molecular weight of 427.29 g/mol, XLogP of 4.09, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(1-benzofuran-6-ylmethyl)triazol-4-yl]-7-bromothieno[3,2-d]pyrimidin-2-amine is sourced from PubChem (CID 164855170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).