N-(5-methyl-6-pyridin-2-yl-2-pyridinyl)-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-amine

C21H22N4O2S — CID 57493326

IUPACN-(5-methyl-6-pyridin-2-yl-2-pyridinyl)-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-amine
SMILESCc1ccc(Nc2cccc3c2CCN(S(C)(=O)=O)C3)nc1-c1ccccn1
InChIInChI=1S/C21H22N4O2S/c1-15-9-10-20(24-21(15)19-7-3-4-12-22-19)23-18-8-5-6-16-14-25(28(2,26)27)13-11-17(16)18/h3-10,12H,11,13-14H2,1-2H3,(H,23,24)
InChIKeyHQHGIPAGHAYBSC-UHFFFAOYSA-N
MW394.50 g/mol
LogP3.51
Rot. Bonds4

About N-(5-methyl-6-pyridin-2-yl-2-pyridinyl)-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-amine

N-(5-methyl-6-pyridin-2-yl-2-pyridinyl)-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-amine (PubChem CID 57493326) has the molecular formula C21H22N4O2S and a molecular weight of 394.50 g/mol. Its IUPAC name is N-(5-methyl-6-pyridin-2-yl-2-pyridinyl)-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-amine.

Molecular Properties

Compound NameN-(5-methyl-6-pyridin-2-yl-2-pyridinyl)-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-amine
PubChem CID57493326
Molecular FormulaC21H22N4O2S
Molecular Weight394.50 g/mol
Exact Mass394.15
IUPAC NameN-(5-methyl-6-pyridin-2-yl-2-pyridinyl)-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-amine
SMILESCc1ccc(Nc2cccc3c2CCN(S(C)(=O)=O)C3)nc1-c1ccccn1
InChIInChI=1S/C21H22N4O2S/c1-15-9-10-20(24-21(15)19-7-3-4-12-22-19)23-18-8-5-6-16-14-25(28(2,26)27)13-11-17(16)18/h3-10,12H,11,13-14H2,1-2H3,(H,23,24)
InChIKeyHQHGIPAGHAYBSC-UHFFFAOYSA-N
XLogP3.51
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(5-methyl-6-pyridin-2-yl-2-pyridinyl)-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-amine?
The IUPAC name of N-(5-methyl-6-pyridin-2-yl-2-pyridinyl)-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-amine (CID 57493326) is N-(5-methyl-6-pyridin-2-yl-2-pyridinyl)-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-amine.
What is the SMILES notation for N-(5-methyl-6-pyridin-2-yl-2-pyridinyl)-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-amine?
The canonical SMILES for N-(5-methyl-6-pyridin-2-yl-2-pyridinyl)-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-amine is Cc1ccc(Nc2cccc3c2CCN(S(C)(=O)=O)C3)nc1-c1ccccn1.
What is the InChIKey of N-(5-methyl-6-pyridin-2-yl-2-pyridinyl)-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-amine?
The InChIKey is HQHGIPAGHAYBSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2S/c1-15-9-10-20(24-21(15)19-7-3-4-12-22-19)23-18-8-5-6-16-14-25(28(2,26)27)13-11-17(16)18/h3-10,12H,11,13-14H2,1-2H3,(H,23,24).
What are the key properties of N-(5-methyl-6-pyridin-2-yl-2-pyridinyl)-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-amine?
N-(5-methyl-6-pyridin-2-yl-2-pyridinyl)-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-amine has a molecular weight of 394.50 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-methyl-6-pyridin-2-yl-2-pyridinyl)-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-amine is sourced from PubChem (CID 57493326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).