4-(4,4-dimethyl-3H-isoquinolin-6-yl)-N-[3-(methylsulfonylmethyl)phenyl]pyrimidin-2-amine

C23H24N4O2S — CID 175742044

IUPAC4-(4,4-dimethyl-3H-isoquinolin-6-yl)-N-[3-(methylsulfonylmethyl)phenyl]pyrimidin-2-amine
SMILESCC1(C)CN=Cc2ccc(-c3ccnc(Nc4cccc(CS(C)(=O)=O)c4)n3)cc21
InChIInChI=1S/C23H24N4O2S/c1-23(2)15-24-13-18-8-7-17(12-20(18)23)21-9-10-25-22(27-21)26-19-6-4-5-16(11-19)14-30(3,28)29/h4-13H,14-15H2,1-3H3,(H,25,26,27)
InChIKeyMMGWXIMBCCVCHW-UHFFFAOYSA-N
MW420.54 g/mol
LogP4.14
Rot. Bonds5

About 4-(4,4-dimethyl-3H-isoquinolin-6-yl)-N-[3-(methylsulfonylmethyl)phenyl]pyrimidin-2-amine

4-(4,4-dimethyl-3H-isoquinolin-6-yl)-N-[3-(methylsulfonylmethyl)phenyl]pyrimidin-2-amine (PubChem CID 175742044) has the molecular formula C23H24N4O2S and a molecular weight of 420.54 g/mol. Its IUPAC name is 4-(4,4-dimethyl-3H-isoquinolin-6-yl)-N-[3-(methylsulfonylmethyl)phenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(4,4-dimethyl-3H-isoquinolin-6-yl)-N-[3-(methylsulfonylmethyl)phenyl]pyrimidin-2-amine
PubChem CID175742044
Molecular FormulaC23H24N4O2S
Molecular Weight420.54 g/mol
Exact Mass420.16
IUPAC Name4-(4,4-dimethyl-3H-isoquinolin-6-yl)-N-[3-(methylsulfonylmethyl)phenyl]pyrimidin-2-amine
SMILESCC1(C)CN=Cc2ccc(-c3ccnc(Nc4cccc(CS(C)(=O)=O)c4)n3)cc21
InChIInChI=1S/C23H24N4O2S/c1-23(2)15-24-13-18-8-7-17(12-20(18)23)21-9-10-25-22(27-21)26-19-6-4-5-16(11-19)14-30(3,28)29/h4-13H,14-15H2,1-3H3,(H,25,26,27)
InChIKeyMMGWXIMBCCVCHW-UHFFFAOYSA-N
XLogP4.14
TPSA84.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.54
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(4,4-dimethyl-3H-isoquinolin-6-yl)-N-[4-(methylsulfonylmethyl)-2-pyridinyl]pyrimidin-2-amine
CID 175742050
4-(4,4-dimethyl-3H-isoquinolin-6-yl)-5-fluoro-N-[4-(methylsulfonylmethyl)-2-pyridinyl]pyrimidin-2-amine
CID 175742028
N-[4-[2-[3-(pyrrolidin-1-ylmethyl)anilino]pyrimidin-4-yl]phenyl]methanesulfonamide
CID 46882470
[3-[[4-(2-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]methanesulfonamide
CID 25022388
N-[[3-[[4-(2-amino-4-methyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]phenyl]methyl]methanesulfonamide
CID 11567302
3-N-[4-(3-aminophenyl)pyrimidin-2-yl]benzene-1,3-diamine
CID 11492825
3-[[4-(4-methylsulfonylphenyl)pyrimidin-2-yl]amino]benzamide
CID 59588181
3-[[4-(4,4-dimethyl-1-oxo-2,3-dihydroisoquinolin-6-yl)pyrimidin-2-yl]amino]-N,N-dimethylbenzenesulfinamide
CID 170148308
3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzenesulfonamide
CID 14347156
N-(3-chlorophenyl)-4-(2-ethyl-4-pyridinyl)pyrimidin-2-amine
CID 67364353
N-methyl-N-[3-[2-(3-nitrosoanilino)pyrimidin-4-yl]phenyl]methanesulfonamide
CID 89267402
4-[3-(diethylaminomethyl)phenyl]-N-(3-nitrosophenyl)pyrimidin-2-amine
CID 89267377

Frequently Asked Questions

What is the IUPAC name of 4-(4,4-dimethyl-3H-isoquinolin-6-yl)-N-[3-(methylsulfonylmethyl)phenyl]pyrimidin-2-amine?
The IUPAC name of 4-(4,4-dimethyl-3H-isoquinolin-6-yl)-N-[3-(methylsulfonylmethyl)phenyl]pyrimidin-2-amine (CID 175742044) is 4-(4,4-dimethyl-3H-isoquinolin-6-yl)-N-[3-(methylsulfonylmethyl)phenyl]pyrimidin-2-amine.
What is the SMILES notation for 4-(4,4-dimethyl-3H-isoquinolin-6-yl)-N-[3-(methylsulfonylmethyl)phenyl]pyrimidin-2-amine?
The canonical SMILES for 4-(4,4-dimethyl-3H-isoquinolin-6-yl)-N-[3-(methylsulfonylmethyl)phenyl]pyrimidin-2-amine is CC1(C)CN=Cc2ccc(-c3ccnc(Nc4cccc(CS(C)(=O)=O)c4)n3)cc21.
What is the InChIKey of 4-(4,4-dimethyl-3H-isoquinolin-6-yl)-N-[3-(methylsulfonylmethyl)phenyl]pyrimidin-2-amine?
The InChIKey is MMGWXIMBCCVCHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O2S/c1-23(2)15-24-13-18-8-7-17(12-20(18)23)21-9-10-25-22(27-21)26-19-6-4-5-16(11-19)14-30(3,28)29/h4-13H,14-15H2,1-3H3,(H,25,26,27).
What are the key properties of 4-(4,4-dimethyl-3H-isoquinolin-6-yl)-N-[3-(methylsulfonylmethyl)phenyl]pyrimidin-2-amine?
4-(4,4-dimethyl-3H-isoquinolin-6-yl)-N-[3-(methylsulfonylmethyl)phenyl]pyrimidin-2-amine has a molecular weight of 420.54 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,4-dimethyl-3H-isoquinolin-6-yl)-N-[3-(methylsulfonylmethyl)phenyl]pyrimidin-2-amine is sourced from PubChem (CID 175742044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).