3-[(2-ethyl-6-methoxy-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-(2-fluoroanilino)-1,2,4-triazine-6-carboxamide

C22H24FN7O2 — CID 175218418

IUPAC3-[(2-ethyl-6-methoxy-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-(2-fluoroanilino)-1,2,4-triazine-6-carboxamide
SMILESCCN1CCc2cc(OC)c(Nc3nnc(C(N)=O)c(Nc4ccccc4F)n3)cc2C1
InChIInChI=1S/C22H24FN7O2/c1-3-30-9-8-13-11-18(32-2)17(10-14(13)12-30)26-22-27-21(19(20(24)31)28-29-22)25-16-7-5-4-6-15(16)23/h4-7,10-11H,3,8-9,12H2,1-2H3,(H2,24,31)(H2,25,26,27,29)
InChIKeyWYTZWFIZNDKKMB-UHFFFAOYSA-N
MW437.48 g/mol
LogP2.98
Rot. Bonds7

About 3-[(2-ethyl-6-methoxy-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-(2-fluoroanilino)-1,2,4-triazine-6-carboxamide

3-[(2-ethyl-6-methoxy-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-(2-fluoroanilino)-1,2,4-triazine-6-carboxamide (PubChem CID 175218418) has the molecular formula C22H24FN7O2 and a molecular weight of 437.48 g/mol. Its IUPAC name is 3-[(2-ethyl-6-methoxy-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-(2-fluoroanilino)-1,2,4-triazine-6-carboxamide.

Molecular Properties

Compound Name3-[(2-ethyl-6-methoxy-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-(2-fluoroanilino)-1,2,4-triazine-6-carboxamide
PubChem CID175218418
Molecular FormulaC22H24FN7O2
Molecular Weight437.48 g/mol
Exact Mass437.20
IUPAC Name3-[(2-ethyl-6-methoxy-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-(2-fluoroanilino)-1,2,4-triazine-6-carboxamide
SMILESCCN1CCc2cc(OC)c(Nc3nnc(C(N)=O)c(Nc4ccccc4F)n3)cc2C1
InChIInChI=1S/C22H24FN7O2/c1-3-30-9-8-13-11-18(32-2)17(10-14(13)12-30)26-22-27-21(19(20(24)31)28-29-22)25-16-7-5-4-6-15(16)23/h4-7,10-11H,3,8-9,12H2,1-2H3,(H2,24,31)(H2,25,26,27,29)
InChIKeyWYTZWFIZNDKKMB-UHFFFAOYSA-N
XLogP2.98
TPSA118.29 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.48
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 3-[(2-ethyl-6-methoxy-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-(2-fluoroanilino)-1,2,4-triazine-6-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(2-ethyl-6-methoxy-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-(2-fluoroanilino)-1,2,4-triazine-6-carboxamide?
The IUPAC name of 3-[(2-ethyl-6-methoxy-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-(2-fluoroanilino)-1,2,4-triazine-6-carboxamide (CID 175218418) is 3-[(2-ethyl-6-methoxy-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-(2-fluoroanilino)-1,2,4-triazine-6-carboxamide.
What is the SMILES notation for 3-[(2-ethyl-6-methoxy-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-(2-fluoroanilino)-1,2,4-triazine-6-carboxamide?
The canonical SMILES for 3-[(2-ethyl-6-methoxy-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-(2-fluoroanilino)-1,2,4-triazine-6-carboxamide is CCN1CCc2cc(OC)c(Nc3nnc(C(N)=O)c(Nc4ccccc4F)n3)cc2C1.
What is the InChIKey of 3-[(2-ethyl-6-methoxy-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-(2-fluoroanilino)-1,2,4-triazine-6-carboxamide?
The InChIKey is WYTZWFIZNDKKMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN7O2/c1-3-30-9-8-13-11-18(32-2)17(10-14(13)12-30)26-22-27-21(19(20(24)31)28-29-22)25-16-7-5-4-6-15(16)23/h4-7,10-11H,3,8-9,12H2,1-2H3,(H2,24,31)(H2,25,26,27,29).
What are the key properties of 3-[(2-ethyl-6-methoxy-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-(2-fluoroanilino)-1,2,4-triazine-6-carboxamide?
3-[(2-ethyl-6-methoxy-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-(2-fluoroanilino)-1,2,4-triazine-6-carboxamide has a molecular weight of 437.48 g/mol, XLogP of 2.98, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-ethyl-6-methoxy-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-(2-fluoroanilino)-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 175218418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).