2-[6-[[4-[6-amino-5-fluoro-2-(1,3-thiazol-2-yl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]propan-2-ol

C18H17FN8OS — CID 168728177

IUPAC2-[6-[[4-[6-amino-5-fluoro-2-(1,3-thiazol-2-yl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]propan-2-ol
SMILESCC(C)(O)c1cccc(Cn2cc(-c3nc(-c4nccs4)nc(N)c3F)nn2)n1
InChIInChI=1S/C18H17FN8OS/c1-18(2,28)12-5-3-4-10(22-12)8-27-9-11(25-26-27)14-13(19)15(20)24-16(23-14)17-21-6-7-29-17/h3-7,9,28H,8H2,1-2H3,(H2,20,23,24)
InChIKeyRJRJSKHJXBVZKC-UHFFFAOYSA-N
MW412.45 g/mol
LogP2.25
Rot. Bonds5

About 2-[6-[[4-[6-amino-5-fluoro-2-(1,3-thiazol-2-yl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]propan-2-ol

2-[6-[[4-[6-amino-5-fluoro-2-(1,3-thiazol-2-yl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]propan-2-ol (PubChem CID 168728177) has the molecular formula C18H17FN8OS and a molecular weight of 412.45 g/mol. Its IUPAC name is 2-[6-[[4-[6-amino-5-fluoro-2-(1,3-thiazol-2-yl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]propan-2-ol.

Molecular Properties

Compound Name2-[6-[[4-[6-amino-5-fluoro-2-(1,3-thiazol-2-yl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]propan-2-ol
PubChem CID168728177
Molecular FormulaC18H17FN8OS
Molecular Weight412.45 g/mol
Exact Mass412.12
IUPAC Name2-[6-[[4-[6-amino-5-fluoro-2-(1,3-thiazol-2-yl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]propan-2-ol
SMILESCC(C)(O)c1cccc(Cn2cc(-c3nc(-c4nccs4)nc(N)c3F)nn2)n1
InChIInChI=1S/C18H17FN8OS/c1-18(2,28)12-5-3-4-10(22-12)8-27-9-11(25-26-27)14-13(19)15(20)24-16(23-14)17-21-6-7-29-17/h3-7,9,28H,8H2,1-2H3,(H2,20,23,24)
InChIKeyRJRJSKHJXBVZKC-UHFFFAOYSA-N
XLogP2.25
TPSA128.52 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[[4-[6-amino-5-fluoro-2-(1,3-thiazol-2-yl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]propan-2-ol?
The IUPAC name of 2-[6-[[4-[6-amino-5-fluoro-2-(1,3-thiazol-2-yl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]propan-2-ol (CID 168728177) is 2-[6-[[4-[6-amino-5-fluoro-2-(1,3-thiazol-2-yl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]propan-2-ol.
What is the SMILES notation for 2-[6-[[4-[6-amino-5-fluoro-2-(1,3-thiazol-2-yl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]propan-2-ol?
The canonical SMILES for 2-[6-[[4-[6-amino-5-fluoro-2-(1,3-thiazol-2-yl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]propan-2-ol is CC(C)(O)c1cccc(Cn2cc(-c3nc(-c4nccs4)nc(N)c3F)nn2)n1.
What is the InChIKey of 2-[6-[[4-[6-amino-5-fluoro-2-(1,3-thiazol-2-yl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]propan-2-ol?
The InChIKey is RJRJSKHJXBVZKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN8OS/c1-18(2,28)12-5-3-4-10(22-12)8-27-9-11(25-26-27)14-13(19)15(20)24-16(23-14)17-21-6-7-29-17/h3-7,9,28H,8H2,1-2H3,(H2,20,23,24).
What are the key properties of 2-[6-[[4-[6-amino-5-fluoro-2-(1,3-thiazol-2-yl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]propan-2-ol?
2-[6-[[4-[6-amino-5-fluoro-2-(1,3-thiazol-2-yl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]propan-2-ol has a molecular weight of 412.45 g/mol, XLogP of 2.25, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[4-[6-amino-5-fluoro-2-(1,3-thiazol-2-yl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]propan-2-ol is sourced from PubChem (CID 168728177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).