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

C23H19FN8O2 — CID 163272173

IUPAC4-amino-N-[1-(2-fluoro-4-methoxyanilino)-6-methylisoquinolin-5-yl]imidazo[2,1-f][1,2,4]triazine-7-carboxamide
SMILESCOc1ccc(Nc2nccc3c(NC(=O)c4cnc5c(N)ncnn45)c(C)ccc23)c(F)c1
InChIInChI=1S/C23H19FN8O2/c1-12-3-5-15-14(7-8-26-21(15)30-17-6-4-13(34-2)9-16(17)24)19(12)31-23(33)18-10-27-22-20(25)28-11-29-32(18)22/h3-11H,1-2H3,(H,26,30)(H,31,33)(H2,25,28,29)
InChIKeyOFBVFNBKXDQWQA-UHFFFAOYSA-N
MW458.46 g/mol
LogP3.71
Rot. Bonds5

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

4-amino-N-[1-(2-fluoro-4-methoxyanilino)-6-methylisoquinolin-5-yl]imidazo[2,1-f][1,2,4]triazine-7-carboxamide (PubChem CID 163272173) has the molecular formula C23H19FN8O2 and a molecular weight of 458.46 g/mol. Its IUPAC name is 4-amino-N-[1-(2-fluoro-4-methoxyanilino)-6-methylisoquinolin-5-yl]imidazo[2,1-f][1,2,4]triazine-7-carboxamide.

Molecular Properties

Compound Name4-amino-N-[1-(2-fluoro-4-methoxyanilino)-6-methylisoquinolin-5-yl]imidazo[2,1-f][1,2,4]triazine-7-carboxamide
PubChem CID163272173
Molecular FormulaC23H19FN8O2
Molecular Weight458.46 g/mol
Exact Mass458.16
IUPAC Name4-amino-N-[1-(2-fluoro-4-methoxyanilino)-6-methylisoquinolin-5-yl]imidazo[2,1-f][1,2,4]triazine-7-carboxamide
SMILESCOc1ccc(Nc2nccc3c(NC(=O)c4cnc5c(N)ncnn45)c(C)ccc23)c(F)c1
InChIInChI=1S/C23H19FN8O2/c1-12-3-5-15-14(7-8-26-21(15)30-17-6-4-13(34-2)9-16(17)24)19(12)31-23(33)18-10-27-22-20(25)28-11-29-32(18)22/h3-11H,1-2H3,(H,26,30)(H,31,33)(H2,25,28,29)
InChIKeyOFBVFNBKXDQWQA-UHFFFAOYSA-N
XLogP3.71
TPSA132.35 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.46
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[1-(2-fluoro-4-methoxyanilino)-6-methylisoquinolin-5-yl]imidazo[2,1-f][1,2,4]triazine-7-carboxamide?
The IUPAC name of 4-amino-N-[1-(2-fluoro-4-methoxyanilino)-6-methylisoquinolin-5-yl]imidazo[2,1-f][1,2,4]triazine-7-carboxamide (CID 163272173) is 4-amino-N-[1-(2-fluoro-4-methoxyanilino)-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-fluoro-4-methoxyanilino)-6-methylisoquinolin-5-yl]imidazo[2,1-f][1,2,4]triazine-7-carboxamide?
The canonical SMILES for 4-amino-N-[1-(2-fluoro-4-methoxyanilino)-6-methylisoquinolin-5-yl]imidazo[2,1-f][1,2,4]triazine-7-carboxamide is COc1ccc(Nc2nccc3c(NC(=O)c4cnc5c(N)ncnn45)c(C)ccc23)c(F)c1.
What is the InChIKey of 4-amino-N-[1-(2-fluoro-4-methoxyanilino)-6-methylisoquinolin-5-yl]imidazo[2,1-f][1,2,4]triazine-7-carboxamide?
The InChIKey is OFBVFNBKXDQWQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN8O2/c1-12-3-5-15-14(7-8-26-21(15)30-17-6-4-13(34-2)9-16(17)24)19(12)31-23(33)18-10-27-22-20(25)28-11-29-32(18)22/h3-11H,1-2H3,(H,26,30)(H,31,33)(H2,25,28,29).
What are the key properties of 4-amino-N-[1-(2-fluoro-4-methoxyanilino)-6-methylisoquinolin-5-yl]imidazo[2,1-f][1,2,4]triazine-7-carboxamide?
4-amino-N-[1-(2-fluoro-4-methoxyanilino)-6-methylisoquinolin-5-yl]imidazo[2,1-f][1,2,4]triazine-7-carboxamide has a molecular weight of 458.46 g/mol, XLogP of 3.71, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[1-(2-fluoro-4-methoxyanilino)-6-methylisoquinolin-5-yl]imidazo[2,1-f][1,2,4]triazine-7-carboxamide is sourced from PubChem (CID 163272173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).