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

C22H24FN7O — CID 175218927

IUPAC5-(2,6-dimethylanilino)-3-[(6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-1,2,4-triazine-6-carboxamide
SMILESCc1cccc(C)c1Nc1nc(Nc2cc3c(cc2F)CCN(C)C3)nnc1C(N)=O
InChIInChI=1S/C22H24FN7O/c1-12-5-4-6-13(2)18(12)26-21-19(20(24)31)28-29-22(27-21)25-17-10-15-11-30(3)8-7-14(15)9-16(17)23/h4-6,9-10H,7-8,11H2,1-3H3,(H2,24,31)(H2,25,26,27,29)
InChIKeyWBOTWRMPDOFURD-UHFFFAOYSA-N
MW421.48 g/mol
LogP3.20
Rot. Bonds5

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

5-(2,6-dimethylanilino)-3-[(6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-1,2,4-triazine-6-carboxamide (PubChem CID 175218927) has the molecular formula C22H24FN7O and a molecular weight of 421.48 g/mol. Its IUPAC name is 5-(2,6-dimethylanilino)-3-[(6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-1,2,4-triazine-6-carboxamide.

Molecular Properties

Compound Name5-(2,6-dimethylanilino)-3-[(6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-1,2,4-triazine-6-carboxamide
PubChem CID175218927
Molecular FormulaC22H24FN7O
Molecular Weight421.48 g/mol
Exact Mass421.20
IUPAC Name5-(2,6-dimethylanilino)-3-[(6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-1,2,4-triazine-6-carboxamide
SMILESCc1cccc(C)c1Nc1nc(Nc2cc3c(cc2F)CCN(C)C3)nnc1C(N)=O
InChIInChI=1S/C22H24FN7O/c1-12-5-4-6-13(2)18(12)26-21-19(20(24)31)28-29-22(27-21)25-17-10-15-11-30(3)8-7-14(15)9-16(17)23/h4-6,9-10H,7-8,11H2,1-3H3,(H2,24,31)(H2,25,26,27,29)
InChIKeyWBOTWRMPDOFURD-UHFFFAOYSA-N
XLogP3.20
TPSA109.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(2,6-dimethylanilino)-3-[(6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-1,2,4-triazine-6-carboxamide?
The IUPAC name of 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) is 5-(2,6-dimethylanilino)-3-[(6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-1,2,4-triazine-6-carboxamide.
What is the SMILES notation for 5-(2,6-dimethylanilino)-3-[(6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-1,2,4-triazine-6-carboxamide?
The canonical SMILES for 5-(2,6-dimethylanilino)-3-[(6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-1,2,4-triazine-6-carboxamide is Cc1cccc(C)c1Nc1nc(Nc2cc3c(cc2F)CCN(C)C3)nnc1C(N)=O.
What is the InChIKey of 5-(2,6-dimethylanilino)-3-[(6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-1,2,4-triazine-6-carboxamide?
The InChIKey is WBOTWRMPDOFURD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN7O/c1-12-5-4-6-13(2)18(12)26-21-19(20(24)31)28-29-22(27-21)25-17-10-15-11-30(3)8-7-14(15)9-16(17)23/h4-6,9-10H,7-8,11H2,1-3H3,(H2,24,31)(H2,25,26,27,29).
What are the key properties of 5-(2,6-dimethylanilino)-3-[(6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-1,2,4-triazine-6-carboxamide?
5-(2,6-dimethylanilino)-3-[(6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-1,2,4-triazine-6-carboxamide has a molecular weight of 421.48 g/mol, XLogP of 3.20, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,6-dimethylanilino)-3-[(6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 175218927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).