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

C25H28FN7O2 — CID 175218270

IUPAC3-[(6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-[2-(oxan-2-yl)anilino]-1,2,4-triazine-6-carboxamide
SMILESCN1CCc2cc(F)c(Nc3nnc(C(N)=O)c(Nc4ccccc4C4CCCCO4)n3)cc2C1
InChIInChI=1S/C25H28FN7O2/c1-33-10-9-15-12-18(26)20(13-16(15)14-33)29-25-30-24(22(23(27)34)31-32-25)28-19-7-3-2-6-17(19)21-8-4-5-11-35-21/h2-3,6-7,12-13,21H,4-5,8-11,14H2,1H3,(H2,27,34)(H2,28,29,30,32)
InChIKeyYRHLYHQDBLIAHR-UHFFFAOYSA-N
MW477.54 g/mol
LogP3.83
Rot. Bonds6

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

3-[(6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-[2-(oxan-2-yl)anilino]-1,2,4-triazine-6-carboxamide (PubChem CID 175218270) has the molecular formula C25H28FN7O2 and a molecular weight of 477.54 g/mol. Its IUPAC name is 3-[(6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-[2-(oxan-2-yl)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-(oxan-2-yl)anilino]-1,2,4-triazine-6-carboxamide
PubChem CID175218270
Molecular FormulaC25H28FN7O2
Molecular Weight477.54 g/mol
Exact Mass477.23
IUPAC Name3-[(6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-[2-(oxan-2-yl)anilino]-1,2,4-triazine-6-carboxamide
SMILESCN1CCc2cc(F)c(Nc3nnc(C(N)=O)c(Nc4ccccc4C4CCCCO4)n3)cc2C1
InChIInChI=1S/C25H28FN7O2/c1-33-10-9-15-12-18(26)20(13-16(15)14-33)29-25-30-24(22(23(27)34)31-32-25)28-19-7-3-2-6-17(19)21-8-4-5-11-35-21/h2-3,6-7,12-13,21H,4-5,8-11,14H2,1H3,(H2,27,34)(H2,28,29,30,32)
InChIKeyYRHLYHQDBLIAHR-UHFFFAOYSA-N
XLogP3.83
TPSA118.29 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.54
LogP ≤ 53.83
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-(oxan-2-yl)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-(oxan-2-yl)anilino]-1,2,4-triazine-6-carboxamide (CID 175218270) is 3-[(6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-[2-(oxan-2-yl)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-(oxan-2-yl)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-(oxan-2-yl)anilino]-1,2,4-triazine-6-carboxamide is CN1CCc2cc(F)c(Nc3nnc(C(N)=O)c(Nc4ccccc4C4CCCCO4)n3)cc2C1.
What is the InChIKey of 3-[(6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-[2-(oxan-2-yl)anilino]-1,2,4-triazine-6-carboxamide?
The InChIKey is YRHLYHQDBLIAHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN7O2/c1-33-10-9-15-12-18(26)20(13-16(15)14-33)29-25-30-24(22(23(27)34)31-32-25)28-19-7-3-2-6-17(19)21-8-4-5-11-35-21/h2-3,6-7,12-13,21H,4-5,8-11,14H2,1H3,(H2,27,34)(H2,28,29,30,32).
What are the key properties of 3-[(6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-[2-(oxan-2-yl)anilino]-1,2,4-triazine-6-carboxamide?
3-[(6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-[2-(oxan-2-yl)anilino]-1,2,4-triazine-6-carboxamide has a molecular weight of 477.54 g/mol, XLogP of 3.83, 6 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-(oxan-2-yl)anilino]-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 175218270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).