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

C22H24FN7O3 — CID 175218368

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

5-[2-fluoro-6-(hydroxymethyl)anilino]-3-[(7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-1,2,4-triazine-6-carboxamide (PubChem CID 175218368) has the molecular formula C22H24FN7O3 and a molecular weight of 453.48 g/mol. Its IUPAC name is 5-[2-fluoro-6-(hydroxymethyl)anilino]-3-[(7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-1,2,4-triazine-6-carboxamide.

Molecular Properties

• Compound Name: 5-[2-fluoro-6-(hydroxymethyl)anilino]-3-[(7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-1,2,4-triazine-6-carboxamide
• PubChem CID: 175218368
• Molecular Formula: C22H24FN7O3
• Molecular Weight: 453.48 g/mol
• Exact Mass: 453.19
• IUPAC Name: 5-[2-fluoro-6-(hydroxymethyl)anilino]-3-[(7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-1,2,4-triazine-6-carboxamide
• SMILES: COc1cc2c(cc1Nc1nnc(C(N)=O)c(Nc3c(F)cccc3CO)n1)CCN(C)C2
• InChI: InChI=1S/C22H24FN7O3/c1-30-7-6-12-8-16(17(33-2)9-14(12)10-30)25-22-27-21(19(20(24)32)28-29-22)26-18-13(11-31)4-3-5-15(18)23/h3-5,8-9,31H,6-7,10-11H2,1-2H3,(H2,24,32)(H2,25,26,27,29)
• InChIKey: NSQWESOGRHDJRX-UHFFFAOYSA-N
• XLogP: 2.09
• TPSA: 138.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.48
LogP ≤ 5	2.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-[2-fluoro-6-(hydroxymethyl)anilino]-3-[(7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-1,2,4-triazine-6-carboxamide?

The IUPAC name of 5-[2-fluoro-6-(hydroxymethyl)anilino]-3-[(7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-1,2,4-triazine-6-carboxamide (CID 175218368) is 5-[2-fluoro-6-(hydroxymethyl)anilino]-3-[(7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-1,2,4-triazine-6-carboxamide.

What is the SMILES notation for 5-[2-fluoro-6-(hydroxymethyl)anilino]-3-[(7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-1,2,4-triazine-6-carboxamide?

The canonical SMILES for 5-[2-fluoro-6-(hydroxymethyl)anilino]-3-[(7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-1,2,4-triazine-6-carboxamide is COc1cc2c(cc1Nc1nnc(C(N)=O)c(Nc3c(F)cccc3CO)n1)CCN(C)C2.

What is the InChIKey of 5-[2-fluoro-6-(hydroxymethyl)anilino]-3-[(7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-1,2,4-triazine-6-carboxamide?

The InChIKey is NSQWESOGRHDJRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN7O3/c1-30-7-6-12-8-16(17(33-2)9-14(12)10-30)25-22-27-21(19(20(24)32)28-29-22)26-18-13(11-31)4-3-5-15(18)23/h3-5,8-9,31H,6-7,10-11H2,1-2H3,(H2,24,32)(H2,25,26,27,29).

What are the key properties of 5-[2-fluoro-6-(hydroxymethyl)anilino]-3-[(7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-1,2,4-triazine-6-carboxamide?

5-[2-fluoro-6-(hydroxymethyl)anilino]-3-[(7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-1,2,4-triazine-6-carboxamide has a molecular weight of 453.48 g/mol, XLogP of 2.09, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-fluoro-6-(hydroxymethyl)anilino]-3-[(7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 175218368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).