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

C25H29N7O3 — CID 175370241

IUPAC3-[(7-methoxy-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-5-[2-(oxan-2-yl)anilino]-1,2,4-triazine-6-carboxamide
SMILESCOc1cc2c(cc1Nc1nnc(C(N)=O)c(Nc3ccccc3C3CCCCO3)n1)CCNC2
InChIInChI=1S/C25H29N7O3/c1-34-21-13-16-14-27-10-9-15(16)12-19(21)29-25-30-24(22(23(26)33)31-32-25)28-18-7-3-2-6-17(18)20-8-4-5-11-35-20/h2-3,6-7,12-13,20,27H,4-5,8-11,14H2,1H3,(H2,26,33)(H2,28,29,30,32)
InChIKeyANTLALKOGMUZOO-UHFFFAOYSA-N
MW475.55 g/mol
LogP3.35
Rot. Bonds7

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

3-[(7-methoxy-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-5-[2-(oxan-2-yl)anilino]-1,2,4-triazine-6-carboxamide (PubChem CID 175370241) has the molecular formula C25H29N7O3 and a molecular weight of 475.55 g/mol. Its IUPAC name is 3-[(7-methoxy-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-5-[2-(oxan-2-yl)anilino]-1,2,4-triazine-6-carboxamide.

Molecular Properties

Compound Name3-[(7-methoxy-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-5-[2-(oxan-2-yl)anilino]-1,2,4-triazine-6-carboxamide
PubChem CID175370241
Molecular FormulaC25H29N7O3
Molecular Weight475.55 g/mol
Exact Mass475.23
IUPAC Name3-[(7-methoxy-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-5-[2-(oxan-2-yl)anilino]-1,2,4-triazine-6-carboxamide
SMILESCOc1cc2c(cc1Nc1nnc(C(N)=O)c(Nc3ccccc3C3CCCCO3)n1)CCNC2
InChIInChI=1S/C25H29N7O3/c1-34-21-13-16-14-27-10-9-15(16)12-19(21)29-25-30-24(22(23(26)33)31-32-25)28-18-7-3-2-6-17(18)20-8-4-5-11-35-20/h2-3,6-7,12-13,20,27H,4-5,8-11,14H2,1H3,(H2,26,33)(H2,28,29,30,32)
InChIKeyANTLALKOGMUZOO-UHFFFAOYSA-N
XLogP3.35
TPSA136.31 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.55
LogP ≤ 53.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

3-[[4-[2-(1,1-difluoroethyl)anilino]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]amino]-1,2,4-triazine-6-carboxamide
CID 163217070
3-[[3-(2-fluoroanilino)-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]amino]-1,2,4-triazine-6-carboxamide
CID 163217088
3-[(6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-[2-(oxan-2-yl)anilino]-1,2,4-triazine-6-carboxamide
CID 175218270
3-[(2-ethyl-6-methoxy-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-[2-(trifluoromethyl)anilino]-1,2,4-triazine-6-carboxamide
CID 175218354
5-[2-Fluoro-6-(trifluoromethyl)anilino]-3-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]-1,2,4-triazine-6-carboxamide
CID 175218358
5-[2-fluoro-6-(trifluoromethyl)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 175218361
5-[2-fluoro-6-(hydroxymethyl)anilino]-3-[(7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-1,2,4-triazine-6-carboxamide
CID 175218368
3-[(6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-[2-(1-methoxyethyl)anilino]-1,2,4-triazine-6-carboxamide
CID 175218374
5-[2-fluoro-6-(trifluoromethyl)anilino]-3-[(6-methoxy-1,2-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-1,2,4-triazine-6-carboxamide
CID 175218387
5-(2-fluoroanilino)-3-[(9-methoxy-2,3,4,6,11,11a-hexahydro-1H-benzo[b]quinolizin-8-yl)amino]-1,2,4-triazine-6-carboxamide
CID 175218392
3-[(2-ethyl-6-methoxy-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-(2-fluoroanilino)-1,2,4-triazine-6-carboxamide
CID 175218418
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

Frequently Asked Questions

What is the IUPAC name of 3-[(7-methoxy-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-5-[2-(oxan-2-yl)anilino]-1,2,4-triazine-6-carboxamide?
The IUPAC name of 3-[(7-methoxy-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-5-[2-(oxan-2-yl)anilino]-1,2,4-triazine-6-carboxamide (CID 175370241) is 3-[(7-methoxy-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-5-[2-(oxan-2-yl)anilino]-1,2,4-triazine-6-carboxamide.
What is the SMILES notation for 3-[(7-methoxy-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-5-[2-(oxan-2-yl)anilino]-1,2,4-triazine-6-carboxamide?
The canonical SMILES for 3-[(7-methoxy-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-5-[2-(oxan-2-yl)anilino]-1,2,4-triazine-6-carboxamide is COc1cc2c(cc1Nc1nnc(C(N)=O)c(Nc3ccccc3C3CCCCO3)n1)CCNC2.
What is the InChIKey of 3-[(7-methoxy-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-5-[2-(oxan-2-yl)anilino]-1,2,4-triazine-6-carboxamide?
The InChIKey is ANTLALKOGMUZOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7O3/c1-34-21-13-16-14-27-10-9-15(16)12-19(21)29-25-30-24(22(23(26)33)31-32-25)28-18-7-3-2-6-17(18)20-8-4-5-11-35-20/h2-3,6-7,12-13,20,27H,4-5,8-11,14H2,1H3,(H2,26,33)(H2,28,29,30,32).
What are the key properties of 3-[(7-methoxy-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-5-[2-(oxan-2-yl)anilino]-1,2,4-triazine-6-carboxamide?
3-[(7-methoxy-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-5-[2-(oxan-2-yl)anilino]-1,2,4-triazine-6-carboxamide has a molecular weight of 475.55 g/mol, XLogP of 3.35, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7-methoxy-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-5-[2-(oxan-2-yl)anilino]-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 175370241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).