N-[3-[6-(dimethylamino)-3H-imidazo[4,5-c]pyridin-2-yl]-4-methylphenyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-amine

C25H28N6O2S — CID 57493208

IUPACN-[3-[6-(dimethylamino)-3H-imidazo[4,5-c]pyridin-2-yl]-4-methylphenyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-amine
SMILESCc1ccc(Nc2cccc3c2CCN(S(C)(=O)=O)C3)cc1-c1nc2cc(N(C)C)ncc2[nH]1
InChIInChI=1S/C25H28N6O2S/c1-16-8-9-18(12-20(16)25-28-22-13-24(30(2)3)26-14-23(22)29-25)27-21-7-5-6-17-15-31(34(4,32)33)11-10-19(17)21/h5-9,12-14,27H,10-11,15H2,1-4H3,(H,28,29)
InChIKeySTBWSKXUXPYXKI-UHFFFAOYSA-N
MW476.61 g/mol
LogP4.06
Rot. Bonds5

About N-[3-[6-(dimethylamino)-3H-imidazo[4,5-c]pyridin-2-yl]-4-methylphenyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-amine

N-[3-[6-(dimethylamino)-3H-imidazo[4,5-c]pyridin-2-yl]-4-methylphenyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-amine (PubChem CID 57493208) has the molecular formula C25H28N6O2S and a molecular weight of 476.61 g/mol. Its IUPAC name is N-[3-[6-(dimethylamino)-3H-imidazo[4,5-c]pyridin-2-yl]-4-methylphenyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-amine.

Molecular Properties

Compound NameN-[3-[6-(dimethylamino)-3H-imidazo[4,5-c]pyridin-2-yl]-4-methylphenyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-amine
PubChem CID57493208
Molecular FormulaC25H28N6O2S
Molecular Weight476.61 g/mol
Exact Mass476.20
IUPAC NameN-[3-[6-(dimethylamino)-3H-imidazo[4,5-c]pyridin-2-yl]-4-methylphenyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-amine
SMILESCc1ccc(Nc2cccc3c2CCN(S(C)(=O)=O)C3)cc1-c1nc2cc(N(C)C)ncc2[nH]1
InChIInChI=1S/C25H28N6O2S/c1-16-8-9-18(12-20(16)25-28-22-13-24(30(2)3)26-14-23(22)29-25)27-21-7-5-6-17-15-31(34(4,32)33)11-10-19(17)21/h5-9,12-14,27H,10-11,15H2,1-4H3,(H,28,29)
InChIKeySTBWSKXUXPYXKI-UHFFFAOYSA-N
XLogP4.06
TPSA94.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.61
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[6-(dimethylamino)-3H-imidazo[4,5-c]pyridin-2-yl]-4-methylphenyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-amine?
The IUPAC name of N-[3-[6-(dimethylamino)-3H-imidazo[4,5-c]pyridin-2-yl]-4-methylphenyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-amine (CID 57493208) is N-[3-[6-(dimethylamino)-3H-imidazo[4,5-c]pyridin-2-yl]-4-methylphenyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-amine.
What is the SMILES notation for N-[3-[6-(dimethylamino)-3H-imidazo[4,5-c]pyridin-2-yl]-4-methylphenyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-amine?
The canonical SMILES for N-[3-[6-(dimethylamino)-3H-imidazo[4,5-c]pyridin-2-yl]-4-methylphenyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-amine is Cc1ccc(Nc2cccc3c2CCN(S(C)(=O)=O)C3)cc1-c1nc2cc(N(C)C)ncc2[nH]1.
What is the InChIKey of N-[3-[6-(dimethylamino)-3H-imidazo[4,5-c]pyridin-2-yl]-4-methylphenyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-amine?
The InChIKey is STBWSKXUXPYXKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O2S/c1-16-8-9-18(12-20(16)25-28-22-13-24(30(2)3)26-14-23(22)29-25)27-21-7-5-6-17-15-31(34(4,32)33)11-10-19(17)21/h5-9,12-14,27H,10-11,15H2,1-4H3,(H,28,29).
What are the key properties of N-[3-[6-(dimethylamino)-3H-imidazo[4,5-c]pyridin-2-yl]-4-methylphenyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-amine?
N-[3-[6-(dimethylamino)-3H-imidazo[4,5-c]pyridin-2-yl]-4-methylphenyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-amine has a molecular weight of 476.61 g/mol, XLogP of 4.06, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[6-(dimethylamino)-3H-imidazo[4,5-c]pyridin-2-yl]-4-methylphenyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-amine is sourced from PubChem (CID 57493208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).