3-[(6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-[2-(1-methoxyethyl)anilino]-1,2,4-triazine-6-carboxamide

C23H26FN7O2 — CID 175218374

IUPAC3-[(6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-[2-(1-methoxyethyl)anilino]-1,2,4-triazine-6-carboxamide
SMILESCOC(C)c1ccccc1Nc1nc(Nc2cc3c(cc2F)CCN(C)C3)nnc1C(N)=O
InChIInChI=1S/C23H26FN7O2/c1-13(33-3)16-6-4-5-7-18(16)26-22-20(21(25)32)29-30-23(28-22)27-19-11-15-12-31(2)9-8-14(15)10-17(19)24/h4-7,10-11,13H,8-9,12H2,1-3H3,(H2,25,32)(H2,26,27,28,30)
InChIKeyXBJMJKOAILNRPQ-UHFFFAOYSA-N
MW451.51 g/mol
LogP3.29
Rot. Bonds7

About 3-[(6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-[2-(1-methoxyethyl)anilino]-1,2,4-triazine-6-carboxamide

3-[(6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-[2-(1-methoxyethyl)anilino]-1,2,4-triazine-6-carboxamide (PubChem CID 175218374) has the molecular formula C23H26FN7O2 and a molecular weight of 451.51 g/mol. Its IUPAC name is 3-[(6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-[2-(1-methoxyethyl)anilino]-1,2,4-triazine-6-carboxamide.

Molecular Properties

Compound Name3-[(6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-[2-(1-methoxyethyl)anilino]-1,2,4-triazine-6-carboxamide
PubChem CID175218374
Molecular FormulaC23H26FN7O2
Molecular Weight451.51 g/mol
Exact Mass451.21
IUPAC Name3-[(6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-[2-(1-methoxyethyl)anilino]-1,2,4-triazine-6-carboxamide
SMILESCOC(C)c1ccccc1Nc1nc(Nc2cc3c(cc2F)CCN(C)C3)nnc1C(N)=O
InChIInChI=1S/C23H26FN7O2/c1-13(33-3)16-6-4-5-7-18(16)26-22-20(21(25)32)29-30-23(28-22)27-19-11-15-12-31(2)9-8-14(15)10-17(19)24/h4-7,10-11,13H,8-9,12H2,1-3H3,(H2,25,32)(H2,26,27,28,30)
InChIKeyXBJMJKOAILNRPQ-UHFFFAOYSA-N
XLogP3.29
TPSA118.29 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.51
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[(6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-[2-(1-methoxyethyl)anilino]-1,2,4-triazine-6-carboxamide?
The IUPAC name of 3-[(6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-[2-(1-methoxyethyl)anilino]-1,2,4-triazine-6-carboxamide (CID 175218374) is 3-[(6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-[2-(1-methoxyethyl)anilino]-1,2,4-triazine-6-carboxamide.
What is the SMILES notation for 3-[(6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-[2-(1-methoxyethyl)anilino]-1,2,4-triazine-6-carboxamide?
The canonical SMILES for 3-[(6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-[2-(1-methoxyethyl)anilino]-1,2,4-triazine-6-carboxamide is COC(C)c1ccccc1Nc1nc(Nc2cc3c(cc2F)CCN(C)C3)nnc1C(N)=O.
What is the InChIKey of 3-[(6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-[2-(1-methoxyethyl)anilino]-1,2,4-triazine-6-carboxamide?
The InChIKey is XBJMJKOAILNRPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN7O2/c1-13(33-3)16-6-4-5-7-18(16)26-22-20(21(25)32)29-30-23(28-22)27-19-11-15-12-31(2)9-8-14(15)10-17(19)24/h4-7,10-11,13H,8-9,12H2,1-3H3,(H2,25,32)(H2,26,27,28,30).
What are the key properties of 3-[(6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-[2-(1-methoxyethyl)anilino]-1,2,4-triazine-6-carboxamide?
3-[(6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-[2-(1-methoxyethyl)anilino]-1,2,4-triazine-6-carboxamide has a molecular weight of 451.51 g/mol, XLogP of 3.29, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-[2-(1-methoxyethyl)anilino]-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 175218374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).