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

C28H26FN6O+ — CID 166760553

IUPAC5-amino-8-(2,6-dimethyl-4-pyridinyl)-2-[(1R)-7-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one
SMILESCc1cc(-c2c(-c3ccccc3)[nH+]c(N)n3c(=O)n([C@@H]4CCCc5ccc(F)cc54)nc23)cc(C)n1
InChIInChI=1S/C28H25FN6O/c1-16-13-20(14-17(2)31-16)24-25(19-7-4-3-5-8-19)32-27(30)34-26(24)33-35(28(34)36)23-10-6-9-18-11-12-21(29)15-22(18)23/h3-5,7-8,11-15,23H,6,9-10H2,1-2H3,(H2,30,32)/p+1/t23-/m1/s1
InChIKeyLHSWOGIPTCMILJ-HSZRJFAPSA-O
MW481.56 g/mol
LogP4.30
Rot. Bonds3

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

5-amino-8-(2,6-dimethyl-4-pyridinyl)-2-[(1R)-7-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one (PubChem CID 166760553) has the molecular formula C28H26FN6O+ and a molecular weight of 481.56 g/mol. Its IUPAC name is 5-amino-8-(2,6-dimethyl-4-pyridinyl)-2-[(1R)-7-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]-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-[(1R)-7-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one
PubChem CID166760553
Molecular FormulaC28H26FN6O+
Molecular Weight481.56 g/mol
Exact Mass481.21
IUPAC Name5-amino-8-(2,6-dimethyl-4-pyridinyl)-2-[(1R)-7-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one
SMILESCc1cc(-c2c(-c3ccccc3)[nH+]c(N)n3c(=O)n([C@@H]4CCCc5ccc(F)cc54)nc23)cc(C)n1
InChIInChI=1S/C28H25FN6O/c1-16-13-20(14-17(2)31-16)24-25(19-7-4-3-5-8-19)32-27(30)34-26(24)33-35(28(34)36)23-10-6-9-18-11-12-21(29)15-22(18)23/h3-5,7-8,11-15,23H,6,9-10H2,1-2H3,(H2,30,32)/p+1/t23-/m1/s1
InChIKeyLHSWOGIPTCMILJ-HSZRJFAPSA-O
XLogP4.30
TPSA92.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.56
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-amino-8-(2,6-dimethyl-4-pyridinyl)-2-[(1R)-7-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]-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-[(1R)-7-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]-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-[(1R)-7-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one (CID 166760553) is 5-amino-8-(2,6-dimethyl-4-pyridinyl)-2-[(1R)-7-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]-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-[(1R)-7-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]-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-[(1R)-7-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one is Cc1cc(-c2c(-c3ccccc3)[nH+]c(N)n3c(=O)n([C@@H]4CCCc5ccc(F)cc54)nc23)cc(C)n1.
What is the InChIKey of 5-amino-8-(2,6-dimethyl-4-pyridinyl)-2-[(1R)-7-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one?
The InChIKey is LHSWOGIPTCMILJ-HSZRJFAPSA-O. The full InChI is InChI=1S/C28H25FN6O/c1-16-13-20(14-17(2)31-16)24-25(19-7-4-3-5-8-19)32-27(30)34-26(24)33-35(28(34)36)23-10-6-9-18-11-12-21(29)15-22(18)23/h3-5,7-8,11-15,23H,6,9-10H2,1-2H3,(H2,30,32)/p+1/t23-/m1/s1.
What are the key properties of 5-amino-8-(2,6-dimethyl-4-pyridinyl)-2-[(1R)-7-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one?
5-amino-8-(2,6-dimethyl-4-pyridinyl)-2-[(1R)-7-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one has a molecular weight of 481.56 g/mol, XLogP of 4.30, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-8-(2,6-dimethyl-4-pyridinyl)-2-[(1R)-7-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one is sourced from PubChem (CID 166760553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).