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

C17H15BrFN7S — CID 164855089

IUPAC7-bromo-4-[1-[[6-(2-fluoropropan-2-yl)-2-pyridinyl]methyl]triazol-4-yl]thieno[3,2-d]pyrimidin-2-amine
SMILESCC(C)(F)c1cccc(Cn2cc(-c3nc(N)nc4c(Br)csc34)nn2)n1
InChIInChI=1S/C17H15BrFN7S/c1-17(2,19)12-5-3-4-9(21-12)6-26-7-11(24-25-26)14-15-13(10(18)8-27-15)22-16(20)23-14/h3-5,7-8H,6H2,1-2H3,(H2,20,22,23)
InChIKeyXAERQABPAKGBSQ-UHFFFAOYSA-N
MW448.33 g/mol
LogP3.94
Rot. Bonds4

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

7-bromo-4-[1-[[6-(2-fluoropropan-2-yl)-2-pyridinyl]methyl]triazol-4-yl]thieno[3,2-d]pyrimidin-2-amine (PubChem CID 164855089) has the molecular formula C17H15BrFN7S and a molecular weight of 448.33 g/mol. Its IUPAC name is 7-bromo-4-[1-[[6-(2-fluoropropan-2-yl)-2-pyridinyl]methyl]triazol-4-yl]thieno[3,2-d]pyrimidin-2-amine.

Molecular Properties

Compound Name7-bromo-4-[1-[[6-(2-fluoropropan-2-yl)-2-pyridinyl]methyl]triazol-4-yl]thieno[3,2-d]pyrimidin-2-amine
PubChem CID164855089
Molecular FormulaC17H15BrFN7S
Molecular Weight448.33 g/mol
Exact Mass447.03
IUPAC Name7-bromo-4-[1-[[6-(2-fluoropropan-2-yl)-2-pyridinyl]methyl]triazol-4-yl]thieno[3,2-d]pyrimidin-2-amine
SMILESCC(C)(F)c1cccc(Cn2cc(-c3nc(N)nc4c(Br)csc34)nn2)n1
InChIInChI=1S/C17H15BrFN7S/c1-17(2,19)12-5-3-4-9(21-12)6-26-7-11(24-25-26)14-15-13(10(18)8-27-15)22-16(20)23-14/h3-5,7-8H,6H2,1-2H3,(H2,20,22,23)
InChIKeyXAERQABPAKGBSQ-UHFFFAOYSA-N
XLogP3.94
TPSA95.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.33
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-4-[1-[[6-(2-fluoropropan-2-yl)-2-pyridinyl]methyl]triazol-4-yl]thieno[3,2-d]pyrimidin-2-amine?
The IUPAC name of 7-bromo-4-[1-[[6-(2-fluoropropan-2-yl)-2-pyridinyl]methyl]triazol-4-yl]thieno[3,2-d]pyrimidin-2-amine (CID 164855089) is 7-bromo-4-[1-[[6-(2-fluoropropan-2-yl)-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-fluoropropan-2-yl)-2-pyridinyl]methyl]triazol-4-yl]thieno[3,2-d]pyrimidin-2-amine?
The canonical SMILES for 7-bromo-4-[1-[[6-(2-fluoropropan-2-yl)-2-pyridinyl]methyl]triazol-4-yl]thieno[3,2-d]pyrimidin-2-amine is CC(C)(F)c1cccc(Cn2cc(-c3nc(N)nc4c(Br)csc34)nn2)n1.
What is the InChIKey of 7-bromo-4-[1-[[6-(2-fluoropropan-2-yl)-2-pyridinyl]methyl]triazol-4-yl]thieno[3,2-d]pyrimidin-2-amine?
The InChIKey is XAERQABPAKGBSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrFN7S/c1-17(2,19)12-5-3-4-9(21-12)6-26-7-11(24-25-26)14-15-13(10(18)8-27-15)22-16(20)23-14/h3-5,7-8H,6H2,1-2H3,(H2,20,22,23).
What are the key properties of 7-bromo-4-[1-[[6-(2-fluoropropan-2-yl)-2-pyridinyl]methyl]triazol-4-yl]thieno[3,2-d]pyrimidin-2-amine?
7-bromo-4-[1-[[6-(2-fluoropropan-2-yl)-2-pyridinyl]methyl]triazol-4-yl]thieno[3,2-d]pyrimidin-2-amine has a molecular weight of 448.33 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-4-[1-[[6-(2-fluoropropan-2-yl)-2-pyridinyl]methyl]triazol-4-yl]thieno[3,2-d]pyrimidin-2-amine is sourced from PubChem (CID 164855089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).