6-[5-chloro-2-[[4-(methylsulfonylmethyl)-2-pyridinyl]amino]pyrimidin-4-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one

C22H22ClN5O3S — CID 169081027

IUPAC6-[5-chloro-2-[[4-(methylsulfonylmethyl)-2-pyridinyl]amino]pyrimidin-4-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one
SMILESCC1(C)CNC(=O)c2ccc(-c3nc(Nc4cc(CS(C)(=O)=O)ccn4)ncc3Cl)cc21
InChIInChI=1S/C22H22ClN5O3S/c1-22(2)12-26-20(29)15-5-4-14(9-16(15)22)19-17(23)10-25-21(28-19)27-18-8-13(6-7-24-18)11-32(3,30)31/h4-10H,11-12H2,1-3H3,(H,26,29)(H,24,25,27,28)
InChIKeyRHXVDEPNLWCQMK-UHFFFAOYSA-N
MW471.97 g/mol
LogP3.50
Rot. Bonds5

About 6-[5-chloro-2-[[4-(methylsulfonylmethyl)-2-pyridinyl]amino]pyrimidin-4-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one

6-[5-chloro-2-[[4-(methylsulfonylmethyl)-2-pyridinyl]amino]pyrimidin-4-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one (PubChem CID 169081027) has the molecular formula C22H22ClN5O3S and a molecular weight of 471.97 g/mol. Its IUPAC name is 6-[5-chloro-2-[[4-(methylsulfonylmethyl)-2-pyridinyl]amino]pyrimidin-4-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name6-[5-chloro-2-[[4-(methylsulfonylmethyl)-2-pyridinyl]amino]pyrimidin-4-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one
PubChem CID169081027
Molecular FormulaC22H22ClN5O3S
Molecular Weight471.97 g/mol
Exact Mass471.11
IUPAC Name6-[5-chloro-2-[[4-(methylsulfonylmethyl)-2-pyridinyl]amino]pyrimidin-4-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one
SMILESCC1(C)CNC(=O)c2ccc(-c3nc(Nc4cc(CS(C)(=O)=O)ccn4)ncc3Cl)cc21
InChIInChI=1S/C22H22ClN5O3S/c1-22(2)12-26-20(29)15-5-4-14(9-16(15)22)19-17(23)10-25-21(28-19)27-18-8-13(6-7-24-18)11-32(3,30)31/h4-10H,11-12H2,1-3H3,(H,26,29)(H,24,25,27,28)
InChIKeyRHXVDEPNLWCQMK-UHFFFAOYSA-N
XLogP3.50
TPSA113.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.97
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[5-chloro-2-[[4-(methylsulfonylmethyl)-2-pyridinyl]amino]pyrimidin-4-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one?
The IUPAC name of 6-[5-chloro-2-[[4-(methylsulfonylmethyl)-2-pyridinyl]amino]pyrimidin-4-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one (CID 169081027) is 6-[5-chloro-2-[[4-(methylsulfonylmethyl)-2-pyridinyl]amino]pyrimidin-4-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one.
What is the SMILES notation for 6-[5-chloro-2-[[4-(methylsulfonylmethyl)-2-pyridinyl]amino]pyrimidin-4-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one?
The canonical SMILES for 6-[5-chloro-2-[[4-(methylsulfonylmethyl)-2-pyridinyl]amino]pyrimidin-4-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one is CC1(C)CNC(=O)c2ccc(-c3nc(Nc4cc(CS(C)(=O)=O)ccn4)ncc3Cl)cc21.
What is the InChIKey of 6-[5-chloro-2-[[4-(methylsulfonylmethyl)-2-pyridinyl]amino]pyrimidin-4-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one?
The InChIKey is RHXVDEPNLWCQMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5O3S/c1-22(2)12-26-20(29)15-5-4-14(9-16(15)22)19-17(23)10-25-21(28-19)27-18-8-13(6-7-24-18)11-32(3,30)31/h4-10H,11-12H2,1-3H3,(H,26,29)(H,24,25,27,28).
What are the key properties of 6-[5-chloro-2-[[4-(methylsulfonylmethyl)-2-pyridinyl]amino]pyrimidin-4-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one?
6-[5-chloro-2-[[4-(methylsulfonylmethyl)-2-pyridinyl]amino]pyrimidin-4-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one has a molecular weight of 471.97 g/mol, XLogP of 3.50, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-chloro-2-[[4-(methylsulfonylmethyl)-2-pyridinyl]amino]pyrimidin-4-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one is sourced from PubChem (CID 169081027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).