2-[3-[[4-(2-amino-7-bromothieno[3,2-d]pyrimidin-4-yl)triazol-1-yl]methyl]-2-fluorophenyl]propan-2-ol

C18H16BrFN6OS — CID 164855055

IUPAC2-[3-[[4-(2-amino-7-bromothieno[3,2-d]pyrimidin-4-yl)triazol-1-yl]methyl]-2-fluorophenyl]propan-2-ol
SMILESCC(C)(O)c1cccc(Cn2cc(-c3nc(N)nc4c(Br)csc34)nn2)c1F
InChIInChI=1S/C18H16BrFN6OS/c1-18(2,27)10-5-3-4-9(13(10)20)6-26-7-12(24-25-26)15-16-14(11(19)8-28-16)22-17(21)23-15/h3-5,7-8,27H,6H2,1-2H3,(H2,21,22,23)
InChIKeyVTDDWFCSTONNCD-UHFFFAOYSA-N
MW463.34 g/mol
LogP3.71
Rot. Bonds4

About 2-[3-[[4-(2-amino-7-bromothieno[3,2-d]pyrimidin-4-yl)triazol-1-yl]methyl]-2-fluorophenyl]propan-2-ol

2-[3-[[4-(2-amino-7-bromothieno[3,2-d]pyrimidin-4-yl)triazol-1-yl]methyl]-2-fluorophenyl]propan-2-ol (PubChem CID 164855055) has the molecular formula C18H16BrFN6OS and a molecular weight of 463.34 g/mol. Its IUPAC name is 2-[3-[[4-(2-amino-7-bromothieno[3,2-d]pyrimidin-4-yl)triazol-1-yl]methyl]-2-fluorophenyl]propan-2-ol.

Molecular Properties

Compound Name2-[3-[[4-(2-amino-7-bromothieno[3,2-d]pyrimidin-4-yl)triazol-1-yl]methyl]-2-fluorophenyl]propan-2-ol
PubChem CID164855055
Molecular FormulaC18H16BrFN6OS
Molecular Weight463.34 g/mol
Exact Mass462.03
IUPAC Name2-[3-[[4-(2-amino-7-bromothieno[3,2-d]pyrimidin-4-yl)triazol-1-yl]methyl]-2-fluorophenyl]propan-2-ol
SMILESCC(C)(O)c1cccc(Cn2cc(-c3nc(N)nc4c(Br)csc34)nn2)c1F
InChIInChI=1S/C18H16BrFN6OS/c1-18(2,27)10-5-3-4-9(13(10)20)6-26-7-12(24-25-26)15-16-14(11(19)8-28-16)22-17(21)23-15/h3-5,7-8,27H,6H2,1-2H3,(H2,21,22,23)
InChIKeyVTDDWFCSTONNCD-UHFFFAOYSA-N
XLogP3.71
TPSA102.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.34
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[4-(2-amino-7-bromothieno[3,2-d]pyrimidin-4-yl)triazol-1-yl]methyl]-2-fluorophenyl]propan-2-ol?
The IUPAC name of 2-[3-[[4-(2-amino-7-bromothieno[3,2-d]pyrimidin-4-yl)triazol-1-yl]methyl]-2-fluorophenyl]propan-2-ol (CID 164855055) is 2-[3-[[4-(2-amino-7-bromothieno[3,2-d]pyrimidin-4-yl)triazol-1-yl]methyl]-2-fluorophenyl]propan-2-ol.
What is the SMILES notation for 2-[3-[[4-(2-amino-7-bromothieno[3,2-d]pyrimidin-4-yl)triazol-1-yl]methyl]-2-fluorophenyl]propan-2-ol?
The canonical SMILES for 2-[3-[[4-(2-amino-7-bromothieno[3,2-d]pyrimidin-4-yl)triazol-1-yl]methyl]-2-fluorophenyl]propan-2-ol is CC(C)(O)c1cccc(Cn2cc(-c3nc(N)nc4c(Br)csc34)nn2)c1F.
What is the InChIKey of 2-[3-[[4-(2-amino-7-bromothieno[3,2-d]pyrimidin-4-yl)triazol-1-yl]methyl]-2-fluorophenyl]propan-2-ol?
The InChIKey is VTDDWFCSTONNCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrFN6OS/c1-18(2,27)10-5-3-4-9(13(10)20)6-26-7-12(24-25-26)15-16-14(11(19)8-28-16)22-17(21)23-15/h3-5,7-8,27H,6H2,1-2H3,(H2,21,22,23).
What are the key properties of 2-[3-[[4-(2-amino-7-bromothieno[3,2-d]pyrimidin-4-yl)triazol-1-yl]methyl]-2-fluorophenyl]propan-2-ol?
2-[3-[[4-(2-amino-7-bromothieno[3,2-d]pyrimidin-4-yl)triazol-1-yl]methyl]-2-fluorophenyl]propan-2-ol has a molecular weight of 463.34 g/mol, XLogP of 3.71, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[4-(2-amino-7-bromothieno[3,2-d]pyrimidin-4-yl)triazol-1-yl]methyl]-2-fluorophenyl]propan-2-ol is sourced from PubChem (CID 164855055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).