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

C23H27N5O2S — CID 58318146

IUPACN-[3-[2-(dimethylamino)pyrimidin-5-yl]-4-methylphenyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-amine
SMILESCc1ccc(Nc2cccc3c2CCN(S(C)(=O)=O)C3)cc1-c1cnc(N(C)C)nc1
InChIInChI=1S/C23H27N5O2S/c1-16-8-9-19(12-21(16)18-13-24-23(25-14-18)27(2)3)26-22-7-5-6-17-15-28(31(4,29)30)11-10-20(17)22/h5-9,12-14,26H,10-11,15H2,1-4H3
InChIKeyQYHOHXHHYCCJMY-UHFFFAOYSA-N
MW437.57 g/mol
LogP3.58
Rot. Bonds5

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

N-[3-[2-(dimethylamino)pyrimidin-5-yl]-4-methylphenyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-amine (PubChem CID 58318146) has the molecular formula C23H27N5O2S and a molecular weight of 437.57 g/mol. Its IUPAC name is N-[3-[2-(dimethylamino)pyrimidin-5-yl]-4-methylphenyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-amine.

Molecular Properties

Compound NameN-[3-[2-(dimethylamino)pyrimidin-5-yl]-4-methylphenyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-amine
PubChem CID58318146
Molecular FormulaC23H27N5O2S
Molecular Weight437.57 g/mol
Exact Mass437.19
IUPAC NameN-[3-[2-(dimethylamino)pyrimidin-5-yl]-4-methylphenyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-amine
SMILESCc1ccc(Nc2cccc3c2CCN(S(C)(=O)=O)C3)cc1-c1cnc(N(C)C)nc1
InChIInChI=1S/C23H27N5O2S/c1-16-8-9-19(12-21(16)18-13-24-23(25-14-18)27(2)3)26-22-7-5-6-17-15-28(31(4,29)30)11-10-20(17)22/h5-9,12-14,26H,10-11,15H2,1-4H3
InChIKeyQYHOHXHHYCCJMY-UHFFFAOYSA-N
XLogP3.58
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.57
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(dimethylamino)pyrimidin-5-yl]-4-methylphenyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-amine?
The IUPAC name of N-[3-[2-(dimethylamino)pyrimidin-5-yl]-4-methylphenyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-amine (CID 58318146) is N-[3-[2-(dimethylamino)pyrimidin-5-yl]-4-methylphenyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-amine.
What is the SMILES notation for N-[3-[2-(dimethylamino)pyrimidin-5-yl]-4-methylphenyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-amine?
The canonical SMILES for N-[3-[2-(dimethylamino)pyrimidin-5-yl]-4-methylphenyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-amine is Cc1ccc(Nc2cccc3c2CCN(S(C)(=O)=O)C3)cc1-c1cnc(N(C)C)nc1.
What is the InChIKey of N-[3-[2-(dimethylamino)pyrimidin-5-yl]-4-methylphenyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-amine?
The InChIKey is QYHOHXHHYCCJMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O2S/c1-16-8-9-19(12-21(16)18-13-24-23(25-14-18)27(2)3)26-22-7-5-6-17-15-28(31(4,29)30)11-10-20(17)22/h5-9,12-14,26H,10-11,15H2,1-4H3.
What are the key properties of N-[3-[2-(dimethylamino)pyrimidin-5-yl]-4-methylphenyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-amine?
N-[3-[2-(dimethylamino)pyrimidin-5-yl]-4-methylphenyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-amine has a molecular weight of 437.57 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(dimethylamino)pyrimidin-5-yl]-4-methylphenyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-amine is sourced from PubChem (CID 58318146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).