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

C23H18ClFN7O+ — CID 166760546

IUPAC5-amino-8-(2-chloro-6-methyl-4-pyridinyl)-2-[(5-fluoro-2-pyridinyl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one
SMILESCc1cc(-c2c(-c3ccccc3)[nH+]c(N)n3c(=O)n(Cc4ccc(F)cn4)nc23)cc(Cl)n1
InChIInChI=1S/C23H17ClFN7O/c1-13-9-15(10-18(24)28-13)19-20(14-5-3-2-4-6-14)29-22(26)32-21(19)30-31(23(32)33)12-17-8-7-16(25)11-27-17/h2-11H,12H2,1H3,(H2,26,29)/p+1
InChIKeyGEVJEEJGBFWURO-UHFFFAOYSA-O
MW462.90 g/mol
LogP3.17
Rot. Bonds4

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

5-amino-8-(2-chloro-6-methyl-4-pyridinyl)-2-[(5-fluoro-2-pyridinyl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one (PubChem CID 166760546) has the molecular formula C23H18ClFN7O+ and a molecular weight of 462.90 g/mol. Its IUPAC name is 5-amino-8-(2-chloro-6-methyl-4-pyridinyl)-2-[(5-fluoro-2-pyridinyl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one.

Molecular Properties

Compound Name5-amino-8-(2-chloro-6-methyl-4-pyridinyl)-2-[(5-fluoro-2-pyridinyl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one
PubChem CID166760546
Molecular FormulaC23H18ClFN7O+
Molecular Weight462.90 g/mol
Exact Mass462.12
IUPAC Name5-amino-8-(2-chloro-6-methyl-4-pyridinyl)-2-[(5-fluoro-2-pyridinyl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one
SMILESCc1cc(-c2c(-c3ccccc3)[nH+]c(N)n3c(=O)n(Cc4ccc(F)cn4)nc23)cc(Cl)n1
InChIInChI=1S/C23H17ClFN7O/c1-13-9-15(10-18(24)28-13)19-20(14-5-3-2-4-6-14)29-22(26)32-21(19)30-31(23(32)33)12-17-8-7-16(25)11-27-17/h2-11H,12H2,1H3,(H2,26,29)/p+1
InChIKeyGEVJEEJGBFWURO-UHFFFAOYSA-O
XLogP3.17
TPSA105.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.90
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-8-(2-chloro-6-methyl-4-pyridinyl)-2-[(5-fluoro-2-pyridinyl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one?
The IUPAC name of 5-amino-8-(2-chloro-6-methyl-4-pyridinyl)-2-[(5-fluoro-2-pyridinyl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one (CID 166760546) is 5-amino-8-(2-chloro-6-methyl-4-pyridinyl)-2-[(5-fluoro-2-pyridinyl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one.
What is the SMILES notation for 5-amino-8-(2-chloro-6-methyl-4-pyridinyl)-2-[(5-fluoro-2-pyridinyl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one?
The canonical SMILES for 5-amino-8-(2-chloro-6-methyl-4-pyridinyl)-2-[(5-fluoro-2-pyridinyl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one is Cc1cc(-c2c(-c3ccccc3)[nH+]c(N)n3c(=O)n(Cc4ccc(F)cn4)nc23)cc(Cl)n1.
What is the InChIKey of 5-amino-8-(2-chloro-6-methyl-4-pyridinyl)-2-[(5-fluoro-2-pyridinyl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one?
The InChIKey is GEVJEEJGBFWURO-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H17ClFN7O/c1-13-9-15(10-18(24)28-13)19-20(14-5-3-2-4-6-14)29-22(26)32-21(19)30-31(23(32)33)12-17-8-7-16(25)11-27-17/h2-11H,12H2,1H3,(H2,26,29)/p+1.
What are the key properties of 5-amino-8-(2-chloro-6-methyl-4-pyridinyl)-2-[(5-fluoro-2-pyridinyl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one?
5-amino-8-(2-chloro-6-methyl-4-pyridinyl)-2-[(5-fluoro-2-pyridinyl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one has a molecular weight of 462.90 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-8-(2-chloro-6-methyl-4-pyridinyl)-2-[(5-fluoro-2-pyridinyl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one is sourced from PubChem (CID 166760546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).