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

C24H28FN7O2 — CID 175218419

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

5-(2-fluoro-6-methylanilino)-3-[(6-methoxy-2-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-1,2,4-triazine-6-carboxamide (PubChem CID 175218419) has the molecular formula C24H28FN7O2 and a molecular weight of 465.53 g/mol. Its IUPAC name is 5-(2-fluoro-6-methylanilino)-3-[(6-methoxy-2-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-1,2,4-triazine-6-carboxamide.

Molecular Properties

• Compound Name: 5-(2-fluoro-6-methylanilino)-3-[(6-methoxy-2-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-1,2,4-triazine-6-carboxamide
• PubChem CID: 175218419
• Molecular Formula: C24H28FN7O2
• Molecular Weight: 465.53 g/mol
• Exact Mass: 465.23
• IUPAC Name: 5-(2-fluoro-6-methylanilino)-3-[(6-methoxy-2-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-1,2,4-triazine-6-carboxamide
• SMILES: COc1cc2c(cc1Nc1nnc(C(N)=O)c(Nc3c(C)cccc3F)n1)CN(C(C)C)CC2
• InChI: InChI=1S/C24H28FN7O2/c1-13(2)32-9-8-15-11-19(34-4)18(10-16(15)12-32)27-24-29-23(21(22(26)33)30-31-24)28-20-14(3)6-5-7-17(20)25/h5-7,10-11,13H,8-9,12H2,1-4H3,(H2,26,33)(H2,27,28,29,31)
• InChIKey: BZUNFVSQNGPPLQ-UHFFFAOYSA-N
• XLogP: 3.68
• TPSA: 118.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.53
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 5-(2-fluoro-6-methylanilino)-3-[(6-methoxy-2-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-1,2,4-triazine-6-carboxamide (CID 175218419) is 5-(2-fluoro-6-methylanilino)-3-[(6-methoxy-2-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-1,2,4-triazine-6-carboxamide.

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

The canonical SMILES for 5-(2-fluoro-6-methylanilino)-3-[(6-methoxy-2-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-1,2,4-triazine-6-carboxamide is COc1cc2c(cc1Nc1nnc(C(N)=O)c(Nc3c(C)cccc3F)n1)CN(C(C)C)CC2.

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

The InChIKey is BZUNFVSQNGPPLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN7O2/c1-13(2)32-9-8-15-11-19(34-4)18(10-16(15)12-32)27-24-29-23(21(22(26)33)30-31-24)28-20-14(3)6-5-7-17(20)25/h5-7,10-11,13H,8-9,12H2,1-4H3,(H2,26,33)(H2,27,28,29,31).

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

5-(2-fluoro-6-methylanilino)-3-[(6-methoxy-2-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-1,2,4-triazine-6-carboxamide has a molecular weight of 465.53 g/mol, XLogP of 3.68, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2-fluoro-6-methylanilino)-3-[(6-methoxy-2-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 175218419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).