4,4-dimethyl-6-[2-[[2-(methylsulfonylmethyl)-4-pyridinyl]amino]pyrimidin-4-yl]-2,3-dihydroisoquinolin-1-one

C22H23N5O3S — CID 169081006

IUPAC4,4-dimethyl-6-[2-[[2-(methylsulfonylmethyl)-4-pyridinyl]amino]pyrimidin-4-yl]-2,3-dihydroisoquinolin-1-one
SMILESCC1(C)CNC(=O)c2ccc(-c3ccnc(Nc4ccnc(CS(C)(=O)=O)c4)n3)cc21
InChIInChI=1S/C22H23N5O3S/c1-22(2)13-25-20(28)17-5-4-14(10-18(17)22)19-7-9-24-21(27-19)26-15-6-8-23-16(11-15)12-31(3,29)30/h4-11H,12-13H2,1-3H3,(H,25,28)(H,23,24,26,27)
InChIKeyGBJDSDHNWFITCF-UHFFFAOYSA-N
MW437.53 g/mol
LogP2.85
Rot. Bonds5

About 4,4-dimethyl-6-[2-[[2-(methylsulfonylmethyl)-4-pyridinyl]amino]pyrimidin-4-yl]-2,3-dihydroisoquinolin-1-one

4,4-dimethyl-6-[2-[[2-(methylsulfonylmethyl)-4-pyridinyl]amino]pyrimidin-4-yl]-2,3-dihydroisoquinolin-1-one (PubChem CID 169081006) has the molecular formula C22H23N5O3S and a molecular weight of 437.53 g/mol. Its IUPAC name is 4,4-dimethyl-6-[2-[[2-(methylsulfonylmethyl)-4-pyridinyl]amino]pyrimidin-4-yl]-2,3-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name4,4-dimethyl-6-[2-[[2-(methylsulfonylmethyl)-4-pyridinyl]amino]pyrimidin-4-yl]-2,3-dihydroisoquinolin-1-one
PubChem CID169081006
Molecular FormulaC22H23N5O3S
Molecular Weight437.53 g/mol
Exact Mass437.15
IUPAC Name4,4-dimethyl-6-[2-[[2-(methylsulfonylmethyl)-4-pyridinyl]amino]pyrimidin-4-yl]-2,3-dihydroisoquinolin-1-one
SMILESCC1(C)CNC(=O)c2ccc(-c3ccnc(Nc4ccnc(CS(C)(=O)=O)c4)n3)cc21
InChIInChI=1S/C22H23N5O3S/c1-22(2)13-25-20(28)17-5-4-14(10-18(17)22)19-7-9-24-21(27-19)26-15-6-8-23-16(11-15)12-31(3,29)30/h4-11H,12-13H2,1-3H3,(H,25,28)(H,23,24,26,27)
InChIKeyGBJDSDHNWFITCF-UHFFFAOYSA-N
XLogP2.85
TPSA113.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.53
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-6-[2-[[2-(methylsulfonylmethyl)-4-pyridinyl]amino]pyrimidin-4-yl]-2,3-dihydroisoquinolin-1-one?
The IUPAC name of 4,4-dimethyl-6-[2-[[2-(methylsulfonylmethyl)-4-pyridinyl]amino]pyrimidin-4-yl]-2,3-dihydroisoquinolin-1-one (CID 169081006) is 4,4-dimethyl-6-[2-[[2-(methylsulfonylmethyl)-4-pyridinyl]amino]pyrimidin-4-yl]-2,3-dihydroisoquinolin-1-one.
What is the SMILES notation for 4,4-dimethyl-6-[2-[[2-(methylsulfonylmethyl)-4-pyridinyl]amino]pyrimidin-4-yl]-2,3-dihydroisoquinolin-1-one?
The canonical SMILES for 4,4-dimethyl-6-[2-[[2-(methylsulfonylmethyl)-4-pyridinyl]amino]pyrimidin-4-yl]-2,3-dihydroisoquinolin-1-one is CC1(C)CNC(=O)c2ccc(-c3ccnc(Nc4ccnc(CS(C)(=O)=O)c4)n3)cc21.
What is the InChIKey of 4,4-dimethyl-6-[2-[[2-(methylsulfonylmethyl)-4-pyridinyl]amino]pyrimidin-4-yl]-2,3-dihydroisoquinolin-1-one?
The InChIKey is GBJDSDHNWFITCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O3S/c1-22(2)13-25-20(28)17-5-4-14(10-18(17)22)19-7-9-24-21(27-19)26-15-6-8-23-16(11-15)12-31(3,29)30/h4-11H,12-13H2,1-3H3,(H,25,28)(H,23,24,26,27).
What are the key properties of 4,4-dimethyl-6-[2-[[2-(methylsulfonylmethyl)-4-pyridinyl]amino]pyrimidin-4-yl]-2,3-dihydroisoquinolin-1-one?
4,4-dimethyl-6-[2-[[2-(methylsulfonylmethyl)-4-pyridinyl]amino]pyrimidin-4-yl]-2,3-dihydroisoquinolin-1-one has a molecular weight of 437.53 g/mol, XLogP of 2.85, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-6-[2-[[2-(methylsulfonylmethyl)-4-pyridinyl]amino]pyrimidin-4-yl]-2,3-dihydroisoquinolin-1-one is sourced from PubChem (CID 169081006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).