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

C23H28N8O2 — CID 175220121

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

3-[(6-methoxy-2-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-[(3-methyl-2-pyridinyl)amino]-1,2,4-triazine-6-carboxamide (PubChem CID 175220121) has the molecular formula C23H28N8O2 and a molecular weight of 448.53 g/mol. Its IUPAC name is 3-[(6-methoxy-2-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-[(3-methyl-2-pyridinyl)amino]-1,2,4-triazine-6-carboxamide.

Molecular Properties

• Compound Name: 3-[(6-methoxy-2-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-[(3-methyl-2-pyridinyl)amino]-1,2,4-triazine-6-carboxamide
• PubChem CID: 175220121
• Molecular Formula: C23H28N8O2
• Molecular Weight: 448.53 g/mol
• Exact Mass: 448.23
• IUPAC Name: 3-[(6-methoxy-2-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-[(3-methyl-2-pyridinyl)amino]-1,2,4-triazine-6-carboxamide
• SMILES: COc1cc2c(cc1Nc1nnc(C(N)=O)c(Nc3ncccc3C)n1)CN(C(C)C)CC2
• InChI: InChI=1S/C23H28N8O2/c1-13(2)31-9-7-15-11-18(33-4)17(10-16(15)12-31)26-23-28-22(19(20(24)32)29-30-23)27-21-14(3)6-5-8-25-21/h5-6,8,10-11,13H,7,9,12H2,1-4H3,(H2,24,32)(H2,25,26,27,28,30)
• InChIKey: WXQJZLLIFJZWDP-UHFFFAOYSA-N
• XLogP: 2.94
• TPSA: 131.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.53
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 3-[(6-methoxy-2-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-[(3-methyl-2-pyridinyl)amino]-1,2,4-triazine-6-carboxamide (CID 175220121) is 3-[(6-methoxy-2-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-[(3-methyl-2-pyridinyl)amino]-1,2,4-triazine-6-carboxamide.

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

The canonical SMILES for 3-[(6-methoxy-2-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-[(3-methyl-2-pyridinyl)amino]-1,2,4-triazine-6-carboxamide is COc1cc2c(cc1Nc1nnc(C(N)=O)c(Nc3ncccc3C)n1)CN(C(C)C)CC2.

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

The InChIKey is WXQJZLLIFJZWDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N8O2/c1-13(2)31-9-7-15-11-18(33-4)17(10-16(15)12-31)26-23-28-22(19(20(24)32)29-30-23)27-21-14(3)6-5-8-25-21/h5-6,8,10-11,13H,7,9,12H2,1-4H3,(H2,24,32)(H2,25,26,27,28,30).

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

3-[(6-methoxy-2-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-[(3-methyl-2-pyridinyl)amino]-1,2,4-triazine-6-carboxamide has a molecular weight of 448.53 g/mol, XLogP of 2.94, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(6-methoxy-2-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-[(3-methyl-2-pyridinyl)amino]-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 175220121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).