3-(4-amino-2-methylimidazo[2,1-f][1,2,4]triazin-7-yl)-N-(4-cyano-1-bicyclo[2.1.1]hexanyl)-4-methylbenzenesulfonamide

C20H21N7O2S — CID 154700435

IUPAC3-(4-amino-2-methylimidazo[2,1-f][1,2,4]triazin-7-yl)-N-(4-cyano-1-bicyclo[2.1.1]hexanyl)-4-methylbenzenesulfonamide
SMILESCc1nc(N)c2ncc(-c3cc(S(=O)(=O)NC45CCC(C#N)(C4)C5)ccc3C)n2n1
InChIInChI=1S/C20H21N7O2S/c1-12-3-4-14(30(28,29)26-20-6-5-19(9-20,10-20)11-21)7-15(12)16-8-23-18-17(22)24-13(2)25-27(16)18/h3-4,7-8,26H,5-6,9-10H2,1-2H3,(H2,22,24,25)
InChIKeyVYFMQZVSAMKNQB-UHFFFAOYSA-N
MW423.50 g/mol
LogP2.11
Rot. Bonds4

About 3-(4-amino-2-methylimidazo[2,1-f][1,2,4]triazin-7-yl)-N-(4-cyano-1-bicyclo[2.1.1]hexanyl)-4-methylbenzenesulfonamide

3-(4-amino-2-methylimidazo[2,1-f][1,2,4]triazin-7-yl)-N-(4-cyano-1-bicyclo[2.1.1]hexanyl)-4-methylbenzenesulfonamide (PubChem CID 154700435) has the molecular formula C20H21N7O2S and a molecular weight of 423.50 g/mol. Its IUPAC name is 3-(4-amino-2-methylimidazo[2,1-f][1,2,4]triazin-7-yl)-N-(4-cyano-1-bicyclo[2.1.1]hexanyl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-(4-amino-2-methylimidazo[2,1-f][1,2,4]triazin-7-yl)-N-(4-cyano-1-bicyclo[2.1.1]hexanyl)-4-methylbenzenesulfonamide
PubChem CID154700435
Molecular FormulaC20H21N7O2S
Molecular Weight423.50 g/mol
Exact Mass423.15
IUPAC Name3-(4-amino-2-methylimidazo[2,1-f][1,2,4]triazin-7-yl)-N-(4-cyano-1-bicyclo[2.1.1]hexanyl)-4-methylbenzenesulfonamide
SMILESCc1nc(N)c2ncc(-c3cc(S(=O)(=O)NC45CCC(C#N)(C4)C5)ccc3C)n2n1
InChIInChI=1S/C20H21N7O2S/c1-12-3-4-14(30(28,29)26-20-6-5-19(9-20,10-20)11-21)7-15(12)16-8-23-18-17(22)24-13(2)25-27(16)18/h3-4,7-8,26H,5-6,9-10H2,1-2H3,(H2,22,24,25)
InChIKeyVYFMQZVSAMKNQB-UHFFFAOYSA-N
XLogP2.11
TPSA139.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.50
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-2-methylimidazo[2,1-f][1,2,4]triazin-7-yl)-N-(4-cyano-1-bicyclo[2.1.1]hexanyl)-4-methylbenzenesulfonamide?
The IUPAC name of 3-(4-amino-2-methylimidazo[2,1-f][1,2,4]triazin-7-yl)-N-(4-cyano-1-bicyclo[2.1.1]hexanyl)-4-methylbenzenesulfonamide (CID 154700435) is 3-(4-amino-2-methylimidazo[2,1-f][1,2,4]triazin-7-yl)-N-(4-cyano-1-bicyclo[2.1.1]hexanyl)-4-methylbenzenesulfonamide.
What is the SMILES notation for 3-(4-amino-2-methylimidazo[2,1-f][1,2,4]triazin-7-yl)-N-(4-cyano-1-bicyclo[2.1.1]hexanyl)-4-methylbenzenesulfonamide?
The canonical SMILES for 3-(4-amino-2-methylimidazo[2,1-f][1,2,4]triazin-7-yl)-N-(4-cyano-1-bicyclo[2.1.1]hexanyl)-4-methylbenzenesulfonamide is Cc1nc(N)c2ncc(-c3cc(S(=O)(=O)NC45CCC(C#N)(C4)C5)ccc3C)n2n1.
What is the InChIKey of 3-(4-amino-2-methylimidazo[2,1-f][1,2,4]triazin-7-yl)-N-(4-cyano-1-bicyclo[2.1.1]hexanyl)-4-methylbenzenesulfonamide?
The InChIKey is VYFMQZVSAMKNQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N7O2S/c1-12-3-4-14(30(28,29)26-20-6-5-19(9-20,10-20)11-21)7-15(12)16-8-23-18-17(22)24-13(2)25-27(16)18/h3-4,7-8,26H,5-6,9-10H2,1-2H3,(H2,22,24,25).
What are the key properties of 3-(4-amino-2-methylimidazo[2,1-f][1,2,4]triazin-7-yl)-N-(4-cyano-1-bicyclo[2.1.1]hexanyl)-4-methylbenzenesulfonamide?
3-(4-amino-2-methylimidazo[2,1-f][1,2,4]triazin-7-yl)-N-(4-cyano-1-bicyclo[2.1.1]hexanyl)-4-methylbenzenesulfonamide has a molecular weight of 423.50 g/mol, XLogP of 2.11, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-2-methylimidazo[2,1-f][1,2,4]triazin-7-yl)-N-(4-cyano-1-bicyclo[2.1.1]hexanyl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 154700435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).