(2R)-2-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)-7-(3-methylpiperazin-1-yl)-4-oxo-3H-pyrido[1,2-a][1,3,5]triazine-2-carboxylic acid

C21H22FN7O3 — CID 172554646

IUPAC(2R)-2-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)-7-(3-methylpiperazin-1-yl)-4-oxo-3H-pyrido[1,2-a][1,3,5]triazine-2-carboxylic acid
SMILESCc1cn2cc([C@]3(C(=O)O)N=C4C=CC(N5CCNC(C)C5)=CN4C(=O)N3)cc(F)c2n1
InChIInChI=1S/C21H22FN7O3/c1-12-8-27(6-5-23-12)15-3-4-17-25-21(19(30)31,26-20(32)29(17)11-15)14-7-16(22)18-24-13(2)9-28(18)10-14/h3-4,7,9-12,23H,5-6,8H2,1-2H3,(H,26,32)(H,30,31)/t12?,21-/m0/s1
InChIKeyAWGYWFITOHGROK-FHQWGVRCSA-N
MW439.45 g/mol
LogP1.15
Rot. Bonds3

About (2R)-2-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)-7-(3-methylpiperazin-1-yl)-4-oxo-3H-pyrido[1,2-a][1,3,5]triazine-2-carboxylic acid

(2R)-2-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)-7-(3-methylpiperazin-1-yl)-4-oxo-3H-pyrido[1,2-a][1,3,5]triazine-2-carboxylic acid (PubChem CID 172554646) has the molecular formula C21H22FN7O3 and a molecular weight of 439.45 g/mol. Its IUPAC name is (2R)-2-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)-7-(3-methylpiperazin-1-yl)-4-oxo-3H-pyrido[1,2-a][1,3,5]triazine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-2-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)-7-(3-methylpiperazin-1-yl)-4-oxo-3H-pyrido[1,2-a][1,3,5]triazine-2-carboxylic acid
PubChem CID172554646
Molecular FormulaC21H22FN7O3
Molecular Weight439.45 g/mol
Exact Mass439.18
IUPAC Name(2R)-2-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)-7-(3-methylpiperazin-1-yl)-4-oxo-3H-pyrido[1,2-a][1,3,5]triazine-2-carboxylic acid
SMILESCc1cn2cc([C@]3(C(=O)O)N=C4C=CC(N5CCNC(C)C5)=CN4C(=O)N3)cc(F)c2n1
InChIInChI=1S/C21H22FN7O3/c1-12-8-27(6-5-23-12)15-3-4-17-25-21(19(30)31,26-20(32)29(17)11-15)14-7-16(22)18-24-13(2)9-28(18)10-14/h3-4,7,9-12,23H,5-6,8H2,1-2H3,(H,26,32)(H,30,31)/t12?,21-/m0/s1
InChIKeyAWGYWFITOHGROK-FHQWGVRCSA-N
XLogP1.15
TPSA114.57 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.45
LogP ≤ 51.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2R)-2-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)-7-(3-methylpiperazin-1-yl)-4-oxo-3H-pyrido[1,2-a][1,3,5]triazine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)-7-(3-methylpiperazin-1-yl)-4-oxo-3H-pyrido[1,2-a][1,3,5]triazine-2-carboxylic acid?
The IUPAC name of (2R)-2-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)-7-(3-methylpiperazin-1-yl)-4-oxo-3H-pyrido[1,2-a][1,3,5]triazine-2-carboxylic acid (CID 172554646) is (2R)-2-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)-7-(3-methylpiperazin-1-yl)-4-oxo-3H-pyrido[1,2-a][1,3,5]triazine-2-carboxylic acid.
What is the SMILES notation for (2R)-2-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)-7-(3-methylpiperazin-1-yl)-4-oxo-3H-pyrido[1,2-a][1,3,5]triazine-2-carboxylic acid?
The canonical SMILES for (2R)-2-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)-7-(3-methylpiperazin-1-yl)-4-oxo-3H-pyrido[1,2-a][1,3,5]triazine-2-carboxylic acid is Cc1cn2cc([C@]3(C(=O)O)N=C4C=CC(N5CCNC(C)C5)=CN4C(=O)N3)cc(F)c2n1.
What is the InChIKey of (2R)-2-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)-7-(3-methylpiperazin-1-yl)-4-oxo-3H-pyrido[1,2-a][1,3,5]triazine-2-carboxylic acid?
The InChIKey is AWGYWFITOHGROK-FHQWGVRCSA-N. The full InChI is InChI=1S/C21H22FN7O3/c1-12-8-27(6-5-23-12)15-3-4-17-25-21(19(30)31,26-20(32)29(17)11-15)14-7-16(22)18-24-13(2)9-28(18)10-14/h3-4,7,9-12,23H,5-6,8H2,1-2H3,(H,26,32)(H,30,31)/t12?,21-/m0/s1.
What are the key properties of (2R)-2-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)-7-(3-methylpiperazin-1-yl)-4-oxo-3H-pyrido[1,2-a][1,3,5]triazine-2-carboxylic acid?
(2R)-2-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)-7-(3-methylpiperazin-1-yl)-4-oxo-3H-pyrido[1,2-a][1,3,5]triazine-2-carboxylic acid has a molecular weight of 439.45 g/mol, XLogP of 1.15, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)-7-(3-methylpiperazin-1-yl)-4-oxo-3H-pyrido[1,2-a][1,3,5]triazine-2-carboxylic acid is sourced from PubChem (CID 172554646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).