5-amino-7-(4-fluorophenyl)-8-[2-(hydroxymethyl)-6-methoxy-4-pyridinyl]-2-[[(2R)-oxolan-2-yl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

C23H23FN6O4 — CID 156863955

IUPAC5-amino-7-(4-fluorophenyl)-8-[2-(hydroxymethyl)-6-methoxy-4-pyridinyl]-2-[[(2R)-oxolan-2-yl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCOc1cc(-c2c(-c3ccc(F)cc3)nc(N)n3c(=O)n(C[C@H]4CCCO4)nc23)cc(CO)n1
InChIInChI=1S/C23H23FN6O4/c1-33-18-10-14(9-16(12-31)26-18)19-20(13-4-6-15(24)7-5-13)27-22(25)30-21(19)28-29(23(30)32)11-17-3-2-8-34-17/h4-7,9-10,17,31H,2-3,8,11-12H2,1H3,(H2,25,27)/t17-/m1/s1
InChIKeyYXTJPSBZWZIFBR-QGZVFWFLSA-N
MW466.47 g/mol
LogP2.02
Rot. Bonds6

About 5-amino-7-(4-fluorophenyl)-8-[2-(hydroxymethyl)-6-methoxy-4-pyridinyl]-2-[[(2R)-oxolan-2-yl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

5-amino-7-(4-fluorophenyl)-8-[2-(hydroxymethyl)-6-methoxy-4-pyridinyl]-2-[[(2R)-oxolan-2-yl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 156863955) has the molecular formula C23H23FN6O4 and a molecular weight of 466.47 g/mol. Its IUPAC name is 5-amino-7-(4-fluorophenyl)-8-[2-(hydroxymethyl)-6-methoxy-4-pyridinyl]-2-[[(2R)-oxolan-2-yl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name5-amino-7-(4-fluorophenyl)-8-[2-(hydroxymethyl)-6-methoxy-4-pyridinyl]-2-[[(2R)-oxolan-2-yl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID156863955
Molecular FormulaC23H23FN6O4
Molecular Weight466.47 g/mol
Exact Mass466.18
IUPAC Name5-amino-7-(4-fluorophenyl)-8-[2-(hydroxymethyl)-6-methoxy-4-pyridinyl]-2-[[(2R)-oxolan-2-yl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCOc1cc(-c2c(-c3ccc(F)cc3)nc(N)n3c(=O)n(C[C@H]4CCCO4)nc23)cc(CO)n1
InChIInChI=1S/C23H23FN6O4/c1-33-18-10-14(9-16(12-31)26-18)19-20(13-4-6-15(24)7-5-13)27-22(25)30-21(19)28-29(23(30)32)11-17-3-2-8-34-17/h4-7,9-10,17,31H,2-3,8,11-12H2,1H3,(H2,25,27)/t17-/m1/s1
InChIKeyYXTJPSBZWZIFBR-QGZVFWFLSA-N
XLogP2.02
TPSA129.79 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.47
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 5-amino-7-(4-fluorophenyl)-8-[2-(hydroxymethyl)-6-methoxy-4-pyridinyl]-2-[[(2R)-oxolan-2-yl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-amino-7-(4-fluorophenyl)-8-[2-(hydroxymethyl)-6-methoxy-4-pyridinyl]-2-[[(2R)-oxolan-2-yl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 5-amino-7-(4-fluorophenyl)-8-[2-(hydroxymethyl)-6-methoxy-4-pyridinyl]-2-[[(2R)-oxolan-2-yl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 156863955) is 5-amino-7-(4-fluorophenyl)-8-[2-(hydroxymethyl)-6-methoxy-4-pyridinyl]-2-[[(2R)-oxolan-2-yl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.
What is the SMILES notation for 5-amino-7-(4-fluorophenyl)-8-[2-(hydroxymethyl)-6-methoxy-4-pyridinyl]-2-[[(2R)-oxolan-2-yl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 5-amino-7-(4-fluorophenyl)-8-[2-(hydroxymethyl)-6-methoxy-4-pyridinyl]-2-[[(2R)-oxolan-2-yl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is COc1cc(-c2c(-c3ccc(F)cc3)nc(N)n3c(=O)n(C[C@H]4CCCO4)nc23)cc(CO)n1.
What is the InChIKey of 5-amino-7-(4-fluorophenyl)-8-[2-(hydroxymethyl)-6-methoxy-4-pyridinyl]-2-[[(2R)-oxolan-2-yl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is YXTJPSBZWZIFBR-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H23FN6O4/c1-33-18-10-14(9-16(12-31)26-18)19-20(13-4-6-15(24)7-5-13)27-22(25)30-21(19)28-29(23(30)32)11-17-3-2-8-34-17/h4-7,9-10,17,31H,2-3,8,11-12H2,1H3,(H2,25,27)/t17-/m1/s1.
What are the key properties of 5-amino-7-(4-fluorophenyl)-8-[2-(hydroxymethyl)-6-methoxy-4-pyridinyl]-2-[[(2R)-oxolan-2-yl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
5-amino-7-(4-fluorophenyl)-8-[2-(hydroxymethyl)-6-methoxy-4-pyridinyl]-2-[[(2R)-oxolan-2-yl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 466.47 g/mol, XLogP of 2.02, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-7-(4-fluorophenyl)-8-[2-(hydroxymethyl)-6-methoxy-4-pyridinyl]-2-[[(2R)-oxolan-2-yl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 156863955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).