2-[3-[[2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]-8-[3-(methylsulfonylmethyl)azetidin-1-yl]isoquinolin-5-yl]ethanol

C24H27N7O3S — CID 166547417

IUPAC2-[3-[[2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]-8-[3-(methylsulfonylmethyl)azetidin-1-yl]isoquinolin-5-yl]ethanol
SMILESCn1cc(-c2nccc(Nc3cc4c(CCO)ccc(N5CC(CS(C)(=O)=O)C5)c4cn3)n2)cn1
InChIInChI=1S/C24H27N7O3S/c1-30-14-18(10-27-30)24-25-7-5-22(29-24)28-23-9-19-17(6-8-32)3-4-21(20(19)11-26-23)31-12-16(13-31)15-35(2,33)34/h3-5,7,9-11,14,16,32H,6,8,12-13,15H2,1-2H3,(H,25,26,28,29)
InChIKeyVRHFCCNSJGSGDM-UHFFFAOYSA-N
MW493.59 g/mol
LogP2.18
Rot. Bonds8

About 2-[3-[[2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]-8-[3-(methylsulfonylmethyl)azetidin-1-yl]isoquinolin-5-yl]ethanol

2-[3-[[2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]-8-[3-(methylsulfonylmethyl)azetidin-1-yl]isoquinolin-5-yl]ethanol (PubChem CID 166547417) has the molecular formula C24H27N7O3S and a molecular weight of 493.59 g/mol. Its IUPAC name is 2-[3-[[2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]-8-[3-(methylsulfonylmethyl)azetidin-1-yl]isoquinolin-5-yl]ethanol.

Molecular Properties

Compound Name2-[3-[[2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]-8-[3-(methylsulfonylmethyl)azetidin-1-yl]isoquinolin-5-yl]ethanol
PubChem CID166547417
Molecular FormulaC24H27N7O3S
Molecular Weight493.59 g/mol
Exact Mass493.19
IUPAC Name2-[3-[[2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]-8-[3-(methylsulfonylmethyl)azetidin-1-yl]isoquinolin-5-yl]ethanol
SMILESCn1cc(-c2nccc(Nc3cc4c(CCO)ccc(N5CC(CS(C)(=O)=O)C5)c4cn3)n2)cn1
InChIInChI=1S/C24H27N7O3S/c1-30-14-18(10-27-30)24-25-7-5-22(29-24)28-23-9-19-17(6-8-32)3-4-21(20(19)11-26-23)31-12-16(13-31)15-35(2,33)34/h3-5,7,9-11,14,16,32H,6,8,12-13,15H2,1-2H3,(H,25,26,28,29)
InChIKeyVRHFCCNSJGSGDM-UHFFFAOYSA-N
XLogP2.18
TPSA126.13 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.59
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]-8-[3-(methylsulfonylmethyl)azetidin-1-yl]isoquinolin-5-yl]ethanol?
The IUPAC name of 2-[3-[[2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]-8-[3-(methylsulfonylmethyl)azetidin-1-yl]isoquinolin-5-yl]ethanol (CID 166547417) is 2-[3-[[2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]-8-[3-(methylsulfonylmethyl)azetidin-1-yl]isoquinolin-5-yl]ethanol.
What is the SMILES notation for 2-[3-[[2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]-8-[3-(methylsulfonylmethyl)azetidin-1-yl]isoquinolin-5-yl]ethanol?
The canonical SMILES for 2-[3-[[2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]-8-[3-(methylsulfonylmethyl)azetidin-1-yl]isoquinolin-5-yl]ethanol is Cn1cc(-c2nccc(Nc3cc4c(CCO)ccc(N5CC(CS(C)(=O)=O)C5)c4cn3)n2)cn1.
What is the InChIKey of 2-[3-[[2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]-8-[3-(methylsulfonylmethyl)azetidin-1-yl]isoquinolin-5-yl]ethanol?
The InChIKey is VRHFCCNSJGSGDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N7O3S/c1-30-14-18(10-27-30)24-25-7-5-22(29-24)28-23-9-19-17(6-8-32)3-4-21(20(19)11-26-23)31-12-16(13-31)15-35(2,33)34/h3-5,7,9-11,14,16,32H,6,8,12-13,15H2,1-2H3,(H,25,26,28,29).
What are the key properties of 2-[3-[[2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]-8-[3-(methylsulfonylmethyl)azetidin-1-yl]isoquinolin-5-yl]ethanol?
2-[3-[[2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]-8-[3-(methylsulfonylmethyl)azetidin-1-yl]isoquinolin-5-yl]ethanol has a molecular weight of 493.59 g/mol, XLogP of 2.18, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]-8-[3-(methylsulfonylmethyl)azetidin-1-yl]isoquinolin-5-yl]ethanol is sourced from PubChem (CID 166547417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).