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

C25H31N7O4S — CID 175722310

IUPAC3-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-(2-propan-2-ylsulfonylanilino)-N-(trideuteriomethyl)-1,2,4-triazine-6-carboxamide
SMILES[2H]C([2H])([2H])NC(=O)c1nnc(Nc2cc3c(cc2OC)CCN(C)C3)nc1Nc1ccccc1S(=O)(=O)C(C)C
InChIInChI=1S/C25H31N7O4S/c1-15(2)37(34,35)21-9-7-6-8-18(21)27-23-22(24(33)26-3)30-31-25(29-23)28-19-12-17-14-32(4)11-10-16(17)13-20(19)36-5/h6-9,12-13,15H,10-11,14H2,1-5H3,(H,26,33)(H2,27,28,29,31)/i3D3
InChIKeyFHMMACISNYPYCJ-HPRDVNIFSA-N
MW528.65 g/mol
LogP2.90
Rot. Bonds9

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

3-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-(2-propan-2-ylsulfonylanilino)-N-(trideuteriomethyl)-1,2,4-triazine-6-carboxamide (PubChem CID 175722310) has the molecular formula C25H31N7O4S and a molecular weight of 528.65 g/mol. Its IUPAC name is 3-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-(2-propan-2-ylsulfonylanilino)-N-(trideuteriomethyl)-1,2,4-triazine-6-carboxamide.

Molecular Properties

Compound Name3-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-(2-propan-2-ylsulfonylanilino)-N-(trideuteriomethyl)-1,2,4-triazine-6-carboxamide
PubChem CID175722310
Molecular FormulaC25H31N7O4S
Molecular Weight528.65 g/mol
Exact Mass528.23
IUPAC Name3-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-(2-propan-2-ylsulfonylanilino)-N-(trideuteriomethyl)-1,2,4-triazine-6-carboxamide
SMILES[2H]C([2H])([2H])NC(=O)c1nnc(Nc2cc3c(cc2OC)CCN(C)C3)nc1Nc1ccccc1S(=O)(=O)C(C)C
InChIInChI=1S/C25H31N7O4S/c1-15(2)37(34,35)21-9-7-6-8-18(21)27-23-22(24(33)26-3)30-31-25(29-23)28-19-12-17-14-32(4)11-10-16(17)13-20(19)36-5/h6-9,12-13,15H,10-11,14H2,1-5H3,(H,26,33)(H2,27,28,29,31)/i3D3
InChIKeyFHMMACISNYPYCJ-HPRDVNIFSA-N
XLogP2.90
TPSA138.44 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.65
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 3-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-(2-propan-2-ylsulfonylanilino)-N-(trideuteriomethyl)-1,2,4-triazine-6-carboxamide with MolForge

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Related Compounds

5-anilino-3-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-N-(trideuteriomethyl)-1,2,4-triazine-6-carboxamide
CID 175722274
3-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-[2-(trifluoromethyl)anilino]-1,2,4-triazine-6-carboxamide
CID 175722224
3-[(7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-5-(methylamino)-1,2,4-triazine-6-carboxamide
CID 175575492
2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-4-(2-sulfamoylanilino)pyrimidine-5-carboxamide
CID 163291295
5-[3-(dimethylcarbamoyl)anilino]-3-[(7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-1,2,4-triazine-6-carboxamide
CID 175218726
5-anilino-3-[(6-methoxy-2-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-1,2,4-triazine-6-carboxamide
CID 175220687
2-[8-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 66829528
2-[7-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-8-methoxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanol
CID 122186949
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
5-chloro-2-N-(6-methoxy-1-methyl-3,4-dihydro-2H-quinolin-7-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 129048495
2-[[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide
CID 168870238
5-anilino-3-[(6-methoxy-2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)amino]-1,2,4-triazine-6-carboxamide
CID 175218999

Frequently Asked Questions

What is the IUPAC name of 3-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-(2-propan-2-ylsulfonylanilino)-N-(trideuteriomethyl)-1,2,4-triazine-6-carboxamide?
The IUPAC name of 3-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-(2-propan-2-ylsulfonylanilino)-N-(trideuteriomethyl)-1,2,4-triazine-6-carboxamide (CID 175722310) is 3-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-(2-propan-2-ylsulfonylanilino)-N-(trideuteriomethyl)-1,2,4-triazine-6-carboxamide.
What is the SMILES notation for 3-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-(2-propan-2-ylsulfonylanilino)-N-(trideuteriomethyl)-1,2,4-triazine-6-carboxamide?
The canonical SMILES for 3-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-(2-propan-2-ylsulfonylanilino)-N-(trideuteriomethyl)-1,2,4-triazine-6-carboxamide is [2H]C([2H])([2H])NC(=O)c1nnc(Nc2cc3c(cc2OC)CCN(C)C3)nc1Nc1ccccc1S(=O)(=O)C(C)C.
What is the InChIKey of 3-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-(2-propan-2-ylsulfonylanilino)-N-(trideuteriomethyl)-1,2,4-triazine-6-carboxamide?
The InChIKey is FHMMACISNYPYCJ-HPRDVNIFSA-N. The full InChI is InChI=1S/C25H31N7O4S/c1-15(2)37(34,35)21-9-7-6-8-18(21)27-23-22(24(33)26-3)30-31-25(29-23)28-19-12-17-14-32(4)11-10-16(17)13-20(19)36-5/h6-9,12-13,15H,10-11,14H2,1-5H3,(H,26,33)(H2,27,28,29,31)/i3D3.
What are the key properties of 3-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-(2-propan-2-ylsulfonylanilino)-N-(trideuteriomethyl)-1,2,4-triazine-6-carboxamide?
3-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-(2-propan-2-ylsulfonylanilino)-N-(trideuteriomethyl)-1,2,4-triazine-6-carboxamide has a molecular weight of 528.65 g/mol, XLogP of 2.90, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-(2-propan-2-ylsulfonylanilino)-N-(trideuteriomethyl)-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 175722310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).