5-anilino-3-[(6-methoxy-2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)amino]-1,2,4-triazine-6-carboxamide

C23H27N7O2 — CID 175218999

IUPAC5-anilino-3-[(6-methoxy-2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)amino]-1,2,4-triazine-6-carboxamide
SMILESCOc1cc2c(cc1Nc1nnc(C(N)=O)c(Nc3ccccc3)n1)CN(C)CC2(C)C
InChIInChI=1S/C23H27N7O2/c1-23(2)13-30(3)12-14-10-17(18(32-4)11-16(14)23)26-22-27-21(19(20(24)31)28-29-22)25-15-8-6-5-7-9-15/h5-11H,12-13H2,1-4H3,(H2,24,31)(H2,25,26,27,29)
InChIKeyCSVDJKUFOZEYJA-UHFFFAOYSA-N
MW433.52 g/mol
LogP3.19
Rot. Bonds6

About 5-anilino-3-[(6-methoxy-2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)amino]-1,2,4-triazine-6-carboxamide

5-anilino-3-[(6-methoxy-2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)amino]-1,2,4-triazine-6-carboxamide (PubChem CID 175218999) has the molecular formula C23H27N7O2 and a molecular weight of 433.52 g/mol. Its IUPAC name is 5-anilino-3-[(6-methoxy-2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)amino]-1,2,4-triazine-6-carboxamide.

Molecular Properties

Compound Name5-anilino-3-[(6-methoxy-2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)amino]-1,2,4-triazine-6-carboxamide
PubChem CID175218999
Molecular FormulaC23H27N7O2
Molecular Weight433.52 g/mol
Exact Mass433.22
IUPAC Name5-anilino-3-[(6-methoxy-2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)amino]-1,2,4-triazine-6-carboxamide
SMILESCOc1cc2c(cc1Nc1nnc(C(N)=O)c(Nc3ccccc3)n1)CN(C)CC2(C)C
InChIInChI=1S/C23H27N7O2/c1-23(2)13-30(3)12-14-10-17(18(32-4)11-16(14)23)26-22-27-21(19(20(24)31)28-29-22)25-15-8-6-5-7-9-15/h5-11H,12-13H2,1-4H3,(H2,24,31)(H2,25,26,27,29)
InChIKeyCSVDJKUFOZEYJA-UHFFFAOYSA-N
XLogP3.19
TPSA118.29 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.52
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 5-anilino-3-[(6-methoxy-2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)amino]-1,2,4-triazine-6-carboxamide with MolForge

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Related Compounds

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
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
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
3-[(7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-5-(methylamino)-1,2,4-triazine-6-carboxamide
CID 175575492
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-[(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-(2-cyanoanilino)-3-[(9-methoxy-2,3,4,6,11,11a-hexahydro-1H-benzo[b]quinolizin-8-yl)amino]-1,2,4-triazine-6-carboxamide
CID 175220780
5-[4-(dimethylcarbamoyl)anilino]-3-[(9-methoxy-2,3,4,6,11,11a-hexahydro-1H-benzo[b]quinolizin-8-yl)amino]-1,2,4-triazine-6-carboxamide
CID 175219029
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
4-[3-(1-aminoethyl)anilino]-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide
CID 163291324
5-(cyclohexylamino)-3-[(9-methoxy-2,3,4,6,11,11a-hexahydro-1H-benzo[b]quinolizin-8-yl)amino]-1,2,4-triazine-6-carboxamide
CID 175218845
5-(2,6-dimethylanilino)-3-[(6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-1,2,4-triazine-6-carboxamide
CID 175218927

Frequently Asked Questions

What is the IUPAC name of 5-anilino-3-[(6-methoxy-2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)amino]-1,2,4-triazine-6-carboxamide?
The IUPAC name of 5-anilino-3-[(6-methoxy-2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)amino]-1,2,4-triazine-6-carboxamide (CID 175218999) is 5-anilino-3-[(6-methoxy-2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)amino]-1,2,4-triazine-6-carboxamide.
What is the SMILES notation for 5-anilino-3-[(6-methoxy-2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)amino]-1,2,4-triazine-6-carboxamide?
The canonical SMILES for 5-anilino-3-[(6-methoxy-2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)amino]-1,2,4-triazine-6-carboxamide is COc1cc2c(cc1Nc1nnc(C(N)=O)c(Nc3ccccc3)n1)CN(C)CC2(C)C.
What is the InChIKey of 5-anilino-3-[(6-methoxy-2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)amino]-1,2,4-triazine-6-carboxamide?
The InChIKey is CSVDJKUFOZEYJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N7O2/c1-23(2)13-30(3)12-14-10-17(18(32-4)11-16(14)23)26-22-27-21(19(20(24)31)28-29-22)25-15-8-6-5-7-9-15/h5-11H,12-13H2,1-4H3,(H2,24,31)(H2,25,26,27,29).
What are the key properties of 5-anilino-3-[(6-methoxy-2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)amino]-1,2,4-triazine-6-carboxamide?
5-anilino-3-[(6-methoxy-2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)amino]-1,2,4-triazine-6-carboxamide has a molecular weight of 433.52 g/mol, XLogP of 3.19, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-anilino-3-[(6-methoxy-2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)amino]-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 175218999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).