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

C22H23N5O2S — CID 175742050

IUPAC4-(4,4-dimethyl-3H-isoquinolin-6-yl)-N-[4-(methylsulfonylmethyl)-2-pyridinyl]pyrimidin-2-amine
SMILESCC1(C)CN=Cc2ccc(-c3ccnc(Nc4cc(CS(C)(=O)=O)ccn4)n3)cc21
InChIInChI=1S/C22H23N5O2S/c1-22(2)14-23-12-17-5-4-16(11-18(17)22)19-7-9-25-21(26-19)27-20-10-15(6-8-24-20)13-30(3,28)29/h4-12H,13-14H2,1-3H3,(H,24,25,26,27)
InChIKeyZPJNNIIJSDPHBT-UHFFFAOYSA-N
MW421.53 g/mol
LogP3.54
Rot. Bonds5

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

4-(4,4-dimethyl-3H-isoquinolin-6-yl)-N-[4-(methylsulfonylmethyl)-2-pyridinyl]pyrimidin-2-amine (PubChem CID 175742050) has the molecular formula C22H23N5O2S and a molecular weight of 421.53 g/mol. Its IUPAC name is 4-(4,4-dimethyl-3H-isoquinolin-6-yl)-N-[4-(methylsulfonylmethyl)-2-pyridinyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(4,4-dimethyl-3H-isoquinolin-6-yl)-N-[4-(methylsulfonylmethyl)-2-pyridinyl]pyrimidin-2-amine
PubChem CID175742050
Molecular FormulaC22H23N5O2S
Molecular Weight421.53 g/mol
Exact Mass421.16
IUPAC Name4-(4,4-dimethyl-3H-isoquinolin-6-yl)-N-[4-(methylsulfonylmethyl)-2-pyridinyl]pyrimidin-2-amine
SMILESCC1(C)CN=Cc2ccc(-c3ccnc(Nc4cc(CS(C)(=O)=O)ccn4)n3)cc21
InChIInChI=1S/C22H23N5O2S/c1-22(2)14-23-12-17-5-4-16(11-18(17)22)19-7-9-25-21(26-19)27-20-10-15(6-8-24-20)13-30(3,28)29/h4-12H,13-14H2,1-3H3,(H,24,25,26,27)
InChIKeyZPJNNIIJSDPHBT-UHFFFAOYSA-N
XLogP3.54
TPSA97.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.53
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-(4,4-dimethyl-3H-isoquinolin-6-yl)-N-[3-(methylsulfonylmethyl)phenyl]pyrimidin-2-amine
CID 175742044
4-(4,4-dimethyl-3H-isoquinolin-6-yl)-5-fluoro-N-[4-(methylsulfonylmethyl)-2-pyridinyl]pyrimidin-2-amine
CID 175742028
6-[5-chloro-2-[[4-(methylsulfonylmethyl)-2-pyridinyl]amino]pyrimidin-4-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one
CID 169081027
6-[5-fluoro-2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one
CID 170542191
N-[4-[2-[3-(pyrrolidin-1-ylmethyl)anilino]pyrimidin-4-yl]phenyl]methanesulfonamide
CID 46882470
4-[[4-(4-propylphenyl)pyrimidin-2-yl]amino]benzenesulfonamide
CID 11660670
acetic acid;4-N-[7-[3-(methylsulfonylmethyl)phenyl]-1H-isoindol-5-yl]pyrimidine-2,4-diamine
CID 159948025
5-fluoro-4-(4-fluoro-1-benzofuran-7-yl)-N-[4-(methylsulfonylmethyl)-2-pyridinyl]pyridin-2-amine
CID 118367659
6-[2-[4-fluoro-3-(methylsulfinylmethyl)anilino]pyrimidin-4-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one
CID 170148315
5-fluoro-4-(7-fluoro-2-methyl-3-propylindazol-5-yl)-N-[4-(methylsulfonylmethyl)-2-pyridinyl]pyridin-2-amine
CID 175484264
N-[4-[2-[4-[4-(hydroxymethyl)piperidin-1-yl]anilino]pyrimidin-4-yl]phenyl]methanesulfonamide
CID 71025276
4,4-dimethyl-6-[2-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]pyrimidin-4-yl]-2,3-dihydroisoquinolin-1-one
CID 169080970

Frequently Asked Questions

What is the IUPAC name of 4-(4,4-dimethyl-3H-isoquinolin-6-yl)-N-[4-(methylsulfonylmethyl)-2-pyridinyl]pyrimidin-2-amine?
The IUPAC name of 4-(4,4-dimethyl-3H-isoquinolin-6-yl)-N-[4-(methylsulfonylmethyl)-2-pyridinyl]pyrimidin-2-amine (CID 175742050) is 4-(4,4-dimethyl-3H-isoquinolin-6-yl)-N-[4-(methylsulfonylmethyl)-2-pyridinyl]pyrimidin-2-amine.
What is the SMILES notation for 4-(4,4-dimethyl-3H-isoquinolin-6-yl)-N-[4-(methylsulfonylmethyl)-2-pyridinyl]pyrimidin-2-amine?
The canonical SMILES for 4-(4,4-dimethyl-3H-isoquinolin-6-yl)-N-[4-(methylsulfonylmethyl)-2-pyridinyl]pyrimidin-2-amine is CC1(C)CN=Cc2ccc(-c3ccnc(Nc4cc(CS(C)(=O)=O)ccn4)n3)cc21.
What is the InChIKey of 4-(4,4-dimethyl-3H-isoquinolin-6-yl)-N-[4-(methylsulfonylmethyl)-2-pyridinyl]pyrimidin-2-amine?
The InChIKey is ZPJNNIIJSDPHBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O2S/c1-22(2)14-23-12-17-5-4-16(11-18(17)22)19-7-9-25-21(26-19)27-20-10-15(6-8-24-20)13-30(3,28)29/h4-12H,13-14H2,1-3H3,(H,24,25,26,27).
What are the key properties of 4-(4,4-dimethyl-3H-isoquinolin-6-yl)-N-[4-(methylsulfonylmethyl)-2-pyridinyl]pyrimidin-2-amine?
4-(4,4-dimethyl-3H-isoquinolin-6-yl)-N-[4-(methylsulfonylmethyl)-2-pyridinyl]pyrimidin-2-amine has a molecular weight of 421.53 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,4-dimethyl-3H-isoquinolin-6-yl)-N-[4-(methylsulfonylmethyl)-2-pyridinyl]pyrimidin-2-amine is sourced from PubChem (CID 175742050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).