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

C20H21BrN8O2 — CID 175220168

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

3-[(5-bromo-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-[[3-(hydroxymethyl)-2-pyridinyl]amino]-1,2,4-triazine-6-carboxamide (PubChem CID 175220168) has the molecular formula C20H21BrN8O2 and a molecular weight of 485.35 g/mol. Its IUPAC name is 3-[(5-bromo-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-[[3-(hydroxymethyl)-2-pyridinyl]amino]-1,2,4-triazine-6-carboxamide.

Molecular Properties

• Compound Name: 3-[(5-bromo-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-[[3-(hydroxymethyl)-2-pyridinyl]amino]-1,2,4-triazine-6-carboxamide
• PubChem CID: 175220168
• Molecular Formula: C20H21BrN8O2
• Molecular Weight: 485.35 g/mol
• Exact Mass: 484.10
• IUPAC Name: 3-[(5-bromo-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-[[3-(hydroxymethyl)-2-pyridinyl]amino]-1,2,4-triazine-6-carboxamide
• SMILES: CN1CCc2c(Br)cc(Nc3nnc(C(N)=O)c(Nc4ncccc4CO)n3)cc2C1
• InChI: InChI=1S/C20H21BrN8O2/c1-29-6-4-14-12(9-29)7-13(8-15(14)21)24-20-26-19(16(17(22)31)27-28-20)25-18-11(10-30)3-2-5-23-18/h2-3,5,7-8,30H,4,6,9-10H2,1H3,(H2,22,31)(H2,23,24,25,26,28)
• InChIKey: JFYWKHFEBMIDCQ-UHFFFAOYSA-N
• XLogP: 2.10
• TPSA: 142.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.35
LogP ≤ 5	2.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 3-[(5-bromo-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-[[3-(hydroxymethyl)-2-pyridinyl]amino]-1,2,4-triazine-6-carboxamide (CID 175220168) is 3-[(5-bromo-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-[[3-(hydroxymethyl)-2-pyridinyl]amino]-1,2,4-triazine-6-carboxamide.

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

The canonical SMILES for 3-[(5-bromo-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-[[3-(hydroxymethyl)-2-pyridinyl]amino]-1,2,4-triazine-6-carboxamide is CN1CCc2c(Br)cc(Nc3nnc(C(N)=O)c(Nc4ncccc4CO)n3)cc2C1.

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

The InChIKey is JFYWKHFEBMIDCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN8O2/c1-29-6-4-14-12(9-29)7-13(8-15(14)21)24-20-26-19(16(17(22)31)27-28-20)25-18-11(10-30)3-2-5-23-18/h2-3,5,7-8,30H,4,6,9-10H2,1H3,(H2,22,31)(H2,23,24,25,26,28).

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

3-[(5-bromo-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-[[3-(hydroxymethyl)-2-pyridinyl]amino]-1,2,4-triazine-6-carboxamide has a molecular weight of 485.35 g/mol, XLogP of 2.10, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(5-bromo-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-[[3-(hydroxymethyl)-2-pyridinyl]amino]-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 175220168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).