4-amino-N-[1-(2-fluoroanilino)-6-methylisoquinolin-5-yl]imidazo[2,1-f][1,2,4]triazine-7-carboxamide

C22H17FN8O — CID 163272107

IUPAC4-amino-N-[1-(2-fluoroanilino)-6-methylisoquinolin-5-yl]imidazo[2,1-f][1,2,4]triazine-7-carboxamide
SMILESCc1ccc2c(Nc3ccccc3F)nccc2c1NC(=O)c1cnc2c(N)ncnn12
InChIInChI=1S/C22H17FN8O/c1-12-6-7-14-13(8-9-25-20(14)29-16-5-3-2-4-15(16)23)18(12)30-22(32)17-10-26-21-19(24)27-11-28-31(17)21/h2-11H,1H3,(H,25,29)(H,30,32)(H2,24,27,28)
InChIKeyHJAIUOFUDLHNKO-UHFFFAOYSA-N
MW428.43 g/mol
LogP3.70
Rot. Bonds4

About 4-amino-N-[1-(2-fluoroanilino)-6-methylisoquinolin-5-yl]imidazo[2,1-f][1,2,4]triazine-7-carboxamide

4-amino-N-[1-(2-fluoroanilino)-6-methylisoquinolin-5-yl]imidazo[2,1-f][1,2,4]triazine-7-carboxamide (PubChem CID 163272107) has the molecular formula C22H17FN8O and a molecular weight of 428.43 g/mol. Its IUPAC name is 4-amino-N-[1-(2-fluoroanilino)-6-methylisoquinolin-5-yl]imidazo[2,1-f][1,2,4]triazine-7-carboxamide.

Molecular Properties

Compound Name4-amino-N-[1-(2-fluoroanilino)-6-methylisoquinolin-5-yl]imidazo[2,1-f][1,2,4]triazine-7-carboxamide
PubChem CID163272107
Molecular FormulaC22H17FN8O
Molecular Weight428.43 g/mol
Exact Mass428.15
IUPAC Name4-amino-N-[1-(2-fluoroanilino)-6-methylisoquinolin-5-yl]imidazo[2,1-f][1,2,4]triazine-7-carboxamide
SMILESCc1ccc2c(Nc3ccccc3F)nccc2c1NC(=O)c1cnc2c(N)ncnn12
InChIInChI=1S/C22H17FN8O/c1-12-6-7-14-13(8-9-25-20(14)29-16-5-3-2-4-15(16)23)18(12)30-22(32)17-10-26-21-19(24)27-11-28-31(17)21/h2-11H,1H3,(H,25,29)(H,30,32)(H2,24,27,28)
InChIKeyHJAIUOFUDLHNKO-UHFFFAOYSA-N
XLogP3.70
TPSA123.12 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.43
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[1-(2-fluoroanilino)-6-methylisoquinolin-5-yl]imidazo[2,1-f][1,2,4]triazine-7-carboxamide?
The IUPAC name of 4-amino-N-[1-(2-fluoroanilino)-6-methylisoquinolin-5-yl]imidazo[2,1-f][1,2,4]triazine-7-carboxamide (CID 163272107) is 4-amino-N-[1-(2-fluoroanilino)-6-methylisoquinolin-5-yl]imidazo[2,1-f][1,2,4]triazine-7-carboxamide.
What is the SMILES notation for 4-amino-N-[1-(2-fluoroanilino)-6-methylisoquinolin-5-yl]imidazo[2,1-f][1,2,4]triazine-7-carboxamide?
The canonical SMILES for 4-amino-N-[1-(2-fluoroanilino)-6-methylisoquinolin-5-yl]imidazo[2,1-f][1,2,4]triazine-7-carboxamide is Cc1ccc2c(Nc3ccccc3F)nccc2c1NC(=O)c1cnc2c(N)ncnn12.
What is the InChIKey of 4-amino-N-[1-(2-fluoroanilino)-6-methylisoquinolin-5-yl]imidazo[2,1-f][1,2,4]triazine-7-carboxamide?
The InChIKey is HJAIUOFUDLHNKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN8O/c1-12-6-7-14-13(8-9-25-20(14)29-16-5-3-2-4-15(16)23)18(12)30-22(32)17-10-26-21-19(24)27-11-28-31(17)21/h2-11H,1H3,(H,25,29)(H,30,32)(H2,24,27,28).
What are the key properties of 4-amino-N-[1-(2-fluoroanilino)-6-methylisoquinolin-5-yl]imidazo[2,1-f][1,2,4]triazine-7-carboxamide?
4-amino-N-[1-(2-fluoroanilino)-6-methylisoquinolin-5-yl]imidazo[2,1-f][1,2,4]triazine-7-carboxamide has a molecular weight of 428.43 g/mol, XLogP of 3.70, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[1-(2-fluoroanilino)-6-methylisoquinolin-5-yl]imidazo[2,1-f][1,2,4]triazine-7-carboxamide is sourced from PubChem (CID 163272107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).