5-amino-8-(2,6-dimethyl-4-pyridinyl)-2-[1-(5-fluoro-2-pyridinyl)propyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one

C26H25FN7O+ — CID 166760565

IUPAC5-amino-8-(2,6-dimethyl-4-pyridinyl)-2-[1-(5-fluoro-2-pyridinyl)propyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one
SMILESCCC(c1ccc(F)cn1)n1nc2c(-c3cc(C)nc(C)c3)c(-c3ccccc3)[nH+]c(N)n2c1=O
InChIInChI=1S/C26H24FN7O/c1-4-21(20-11-10-19(27)14-29-20)34-26(35)33-24(32-34)22(18-12-15(2)30-16(3)13-18)23(31-25(33)28)17-8-6-5-7-9-17/h5-14,21H,4H2,1-3H3,(H2,28,31)/p+1
InChIKeyXUKBFQLWCIHHFD-UHFFFAOYSA-O
MW470.53 g/mol
LogP3.77
Rot. Bonds5

About 5-amino-8-(2,6-dimethyl-4-pyridinyl)-2-[1-(5-fluoro-2-pyridinyl)propyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one

5-amino-8-(2,6-dimethyl-4-pyridinyl)-2-[1-(5-fluoro-2-pyridinyl)propyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one (PubChem CID 166760565) has the molecular formula C26H25FN7O+ and a molecular weight of 470.53 g/mol. Its IUPAC name is 5-amino-8-(2,6-dimethyl-4-pyridinyl)-2-[1-(5-fluoro-2-pyridinyl)propyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one.

Molecular Properties

Compound Name5-amino-8-(2,6-dimethyl-4-pyridinyl)-2-[1-(5-fluoro-2-pyridinyl)propyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one
PubChem CID166760565
Molecular FormulaC26H25FN7O+
Molecular Weight470.53 g/mol
Exact Mass470.21
IUPAC Name5-amino-8-(2,6-dimethyl-4-pyridinyl)-2-[1-(5-fluoro-2-pyridinyl)propyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one
SMILESCCC(c1ccc(F)cn1)n1nc2c(-c3cc(C)nc(C)c3)c(-c3ccccc3)[nH+]c(N)n2c1=O
InChIInChI=1S/C26H24FN7O/c1-4-21(20-11-10-19(27)14-29-20)34-26(35)33-24(32-34)22(18-12-15(2)30-16(3)13-18)23(31-25(33)28)17-8-6-5-7-9-17/h5-14,21H,4H2,1-3H3,(H2,28,31)/p+1
InChIKeyXUKBFQLWCIHHFD-UHFFFAOYSA-O
XLogP3.77
TPSA105.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.53
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-amino-8-(2,6-dimethyl-4-pyridinyl)-2-[1-(5-fluoro-2-pyridinyl)propyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-amino-8-(2,6-dimethyl-4-pyridinyl)-2-[1-(5-fluoro-2-pyridinyl)propyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one?
The IUPAC name of 5-amino-8-(2,6-dimethyl-4-pyridinyl)-2-[1-(5-fluoro-2-pyridinyl)propyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one (CID 166760565) is 5-amino-8-(2,6-dimethyl-4-pyridinyl)-2-[1-(5-fluoro-2-pyridinyl)propyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one.
What is the SMILES notation for 5-amino-8-(2,6-dimethyl-4-pyridinyl)-2-[1-(5-fluoro-2-pyridinyl)propyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one?
The canonical SMILES for 5-amino-8-(2,6-dimethyl-4-pyridinyl)-2-[1-(5-fluoro-2-pyridinyl)propyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one is CCC(c1ccc(F)cn1)n1nc2c(-c3cc(C)nc(C)c3)c(-c3ccccc3)[nH+]c(N)n2c1=O.
What is the InChIKey of 5-amino-8-(2,6-dimethyl-4-pyridinyl)-2-[1-(5-fluoro-2-pyridinyl)propyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one?
The InChIKey is XUKBFQLWCIHHFD-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H24FN7O/c1-4-21(20-11-10-19(27)14-29-20)34-26(35)33-24(32-34)22(18-12-15(2)30-16(3)13-18)23(31-25(33)28)17-8-6-5-7-9-17/h5-14,21H,4H2,1-3H3,(H2,28,31)/p+1.
What are the key properties of 5-amino-8-(2,6-dimethyl-4-pyridinyl)-2-[1-(5-fluoro-2-pyridinyl)propyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one?
5-amino-8-(2,6-dimethyl-4-pyridinyl)-2-[1-(5-fluoro-2-pyridinyl)propyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one has a molecular weight of 470.53 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-8-(2,6-dimethyl-4-pyridinyl)-2-[1-(5-fluoro-2-pyridinyl)propyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one is sourced from PubChem (CID 166760565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).