2-[4-amino-6-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]-4,6-dimethylthieno[2,3-b]pyridin-3-amine

C21H21N7S — CID 91972680

IUPAC2-[4-amino-6-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]-4,6-dimethylthieno[2,3-b]pyridin-3-amine
SMILESCc1cc(C)c2c(N)c(-c3nc(N)nc(N4CCc5ccccc5C4)n3)sc2n1
InChIInChI=1S/C21H21N7S/c1-11-9-12(2)24-19-15(11)16(22)17(29-19)18-25-20(23)27-21(26-18)28-8-7-13-5-3-4-6-14(13)10-28/h3-6,9H,7-8,10,22H2,1-2H3,(H2,23,25,26,27)
InChIKeyUNXDGMZVGZPWLW-UHFFFAOYSA-N
MW403.52 g/mol
LogP3.49
Rot. Bonds2

About 2-[4-amino-6-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]-4,6-dimethylthieno[2,3-b]pyridin-3-amine

2-[4-amino-6-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]-4,6-dimethylthieno[2,3-b]pyridin-3-amine (PubChem CID 91972680) has the molecular formula C21H21N7S and a molecular weight of 403.52 g/mol. Its IUPAC name is 2-[4-amino-6-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]-4,6-dimethylthieno[2,3-b]pyridin-3-amine.

Molecular Properties

Compound Name2-[4-amino-6-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]-4,6-dimethylthieno[2,3-b]pyridin-3-amine
PubChem CID91972680
Molecular FormulaC21H21N7S
Molecular Weight403.52 g/mol
Exact Mass403.16
IUPAC Name2-[4-amino-6-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]-4,6-dimethylthieno[2,3-b]pyridin-3-amine
SMILESCc1cc(C)c2c(N)c(-c3nc(N)nc(N4CCc5ccccc5C4)n3)sc2n1
InChIInChI=1S/C21H21N7S/c1-11-9-12(2)24-19-15(11)16(22)17(29-19)18-25-20(23)27-21(26-18)28-8-7-13-5-3-4-6-14(13)10-28/h3-6,9H,7-8,10,22H2,1-2H3,(H2,23,25,26,27)
InChIKeyUNXDGMZVGZPWLW-UHFFFAOYSA-N
XLogP3.49
TPSA106.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.52
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[4-amino-6-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]-4,6-dimethylthieno[2,3-b]pyridin-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-amino-6-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]-4,6-dimethylthieno[2,3-b]pyridin-3-amine?
The IUPAC name of 2-[4-amino-6-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]-4,6-dimethylthieno[2,3-b]pyridin-3-amine (CID 91972680) is 2-[4-amino-6-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]-4,6-dimethylthieno[2,3-b]pyridin-3-amine.
What is the SMILES notation for 2-[4-amino-6-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]-4,6-dimethylthieno[2,3-b]pyridin-3-amine?
The canonical SMILES for 2-[4-amino-6-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]-4,6-dimethylthieno[2,3-b]pyridin-3-amine is Cc1cc(C)c2c(N)c(-c3nc(N)nc(N4CCc5ccccc5C4)n3)sc2n1.
What is the InChIKey of 2-[4-amino-6-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]-4,6-dimethylthieno[2,3-b]pyridin-3-amine?
The InChIKey is UNXDGMZVGZPWLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N7S/c1-11-9-12(2)24-19-15(11)16(22)17(29-19)18-25-20(23)27-21(26-18)28-8-7-13-5-3-4-6-14(13)10-28/h3-6,9H,7-8,10,22H2,1-2H3,(H2,23,25,26,27).
What are the key properties of 2-[4-amino-6-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]-4,6-dimethylthieno[2,3-b]pyridin-3-amine?
2-[4-amino-6-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]-4,6-dimethylthieno[2,3-b]pyridin-3-amine has a molecular weight of 403.52 g/mol, XLogP of 3.49, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-amino-6-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]-4,6-dimethylthieno[2,3-b]pyridin-3-amine is sourced from PubChem (CID 91972680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).