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

C22H22FN7O2 — CID 135242012

IUPAC2-[6-[[4-[2-amino-6-(3-fluoro-2-methoxyphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]propan-2-ol
SMILESCOc1c(F)cccc1-c1cc(-c2cn(Cc3cccc(C(C)(C)O)n3)nn2)nc(N)n1
InChIInChI=1S/C22H22FN7O2/c1-22(2,31)19-9-4-6-13(25-19)11-30-12-18(28-29-30)17-10-16(26-21(24)27-17)14-7-5-8-15(23)20(14)32-3/h4-10,12,31H,11H2,1-3H3,(H2,24,26,27)
InChIKeyVIXJGUXXOSRXPP-UHFFFAOYSA-N
MW435.46 g/mol
LogP2.80
Rot. Bonds6

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

2-[6-[[4-[2-amino-6-(3-fluoro-2-methoxyphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]propan-2-ol (PubChem CID 135242012) has the molecular formula C22H22FN7O2 and a molecular weight of 435.46 g/mol. Its IUPAC name is 2-[6-[[4-[2-amino-6-(3-fluoro-2-methoxyphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]propan-2-ol.

Molecular Properties

Compound Name2-[6-[[4-[2-amino-6-(3-fluoro-2-methoxyphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]propan-2-ol
PubChem CID135242012
Molecular FormulaC22H22FN7O2
Molecular Weight435.46 g/mol
Exact Mass435.18
IUPAC Name2-[6-[[4-[2-amino-6-(3-fluoro-2-methoxyphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]propan-2-ol
SMILESCOc1c(F)cccc1-c1cc(-c2cn(Cc3cccc(C(C)(C)O)n3)nn2)nc(N)n1
InChIInChI=1S/C22H22FN7O2/c1-22(2,31)19-9-4-6-13(25-19)11-30-12-18(28-29-30)17-10-16(26-21(24)27-17)14-7-5-8-15(23)20(14)32-3/h4-10,12,31H,11H2,1-3H3,(H2,24,26,27)
InChIKeyVIXJGUXXOSRXPP-UHFFFAOYSA-N
XLogP2.80
TPSA124.86 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.46
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[[4-[2-amino-6-(3-fluoro-2-methoxyphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]propan-2-ol?
The IUPAC name of 2-[6-[[4-[2-amino-6-(3-fluoro-2-methoxyphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]propan-2-ol (CID 135242012) is 2-[6-[[4-[2-amino-6-(3-fluoro-2-methoxyphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]propan-2-ol.
What is the SMILES notation for 2-[6-[[4-[2-amino-6-(3-fluoro-2-methoxyphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]propan-2-ol?
The canonical SMILES for 2-[6-[[4-[2-amino-6-(3-fluoro-2-methoxyphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]propan-2-ol is COc1c(F)cccc1-c1cc(-c2cn(Cc3cccc(C(C)(C)O)n3)nn2)nc(N)n1.
What is the InChIKey of 2-[6-[[4-[2-amino-6-(3-fluoro-2-methoxyphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]propan-2-ol?
The InChIKey is VIXJGUXXOSRXPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN7O2/c1-22(2,31)19-9-4-6-13(25-19)11-30-12-18(28-29-30)17-10-16(26-21(24)27-17)14-7-5-8-15(23)20(14)32-3/h4-10,12,31H,11H2,1-3H3,(H2,24,26,27).
What are the key properties of 2-[6-[[4-[2-amino-6-(3-fluoro-2-methoxyphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]propan-2-ol?
2-[6-[[4-[2-amino-6-(3-fluoro-2-methoxyphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]propan-2-ol has a molecular weight of 435.46 g/mol, XLogP of 2.80, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[4-[2-amino-6-(3-fluoro-2-methoxyphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]propan-2-ol is sourced from PubChem (CID 135242012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).