3-[(2-methylpropan-2-yl)oxy]-1-[4-[1-(4-methylsulfanylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidin-1-yl]propan-1-one

C24H31N5O3S — CID 142990273

IUPAC3-[(2-methylpropan-2-yl)oxy]-1-[4-[1-(4-methylsulfanylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidin-1-yl]propan-1-one
SMILESCSc1ccc(-n2ncc3c(OC4CCN(C(=O)CCOC(C)(C)C)CC4)ncnc32)cc1
InChIInChI=1S/C24H31N5O3S/c1-24(2,3)31-14-11-21(30)28-12-9-18(10-13-28)32-23-20-15-27-29(22(20)25-16-26-23)17-5-7-19(33-4)8-6-17/h5-8,15-16,18H,9-14H2,1-4H3
InChIKeyVKQQYDIQTXBAMU-UHFFFAOYSA-N
MW469.61 g/mol
LogP4.11
Rot. Bonds7

About 3-[(2-methylpropan-2-yl)oxy]-1-[4-[1-(4-methylsulfanylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidin-1-yl]propan-1-one

3-[(2-methylpropan-2-yl)oxy]-1-[4-[1-(4-methylsulfanylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidin-1-yl]propan-1-one (PubChem CID 142990273) has the molecular formula C24H31N5O3S and a molecular weight of 469.61 g/mol. Its IUPAC name is 3-[(2-methylpropan-2-yl)oxy]-1-[4-[1-(4-methylsulfanylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-[(2-methylpropan-2-yl)oxy]-1-[4-[1-(4-methylsulfanylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidin-1-yl]propan-1-one
PubChem CID142990273
Molecular FormulaC24H31N5O3S
Molecular Weight469.61 g/mol
Exact Mass469.21
IUPAC Name3-[(2-methylpropan-2-yl)oxy]-1-[4-[1-(4-methylsulfanylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidin-1-yl]propan-1-one
SMILESCSc1ccc(-n2ncc3c(OC4CCN(C(=O)CCOC(C)(C)C)CC4)ncnc32)cc1
InChIInChI=1S/C24H31N5O3S/c1-24(2,3)31-14-11-21(30)28-12-9-18(10-13-28)32-23-20-15-27-29(22(20)25-16-26-23)17-5-7-19(33-4)8-6-17/h5-8,15-16,18H,9-14H2,1-4H3
InChIKeyVKQQYDIQTXBAMU-UHFFFAOYSA-N
XLogP4.11
TPSA82.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.61
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-methylpropan-2-yl)oxy]-1-[4-[1-(4-methylsulfanylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidin-1-yl]propan-1-one?
The IUPAC name of 3-[(2-methylpropan-2-yl)oxy]-1-[4-[1-(4-methylsulfanylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidin-1-yl]propan-1-one (CID 142990273) is 3-[(2-methylpropan-2-yl)oxy]-1-[4-[1-(4-methylsulfanylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-[(2-methylpropan-2-yl)oxy]-1-[4-[1-(4-methylsulfanylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidin-1-yl]propan-1-one?
The canonical SMILES for 3-[(2-methylpropan-2-yl)oxy]-1-[4-[1-(4-methylsulfanylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidin-1-yl]propan-1-one is CSc1ccc(-n2ncc3c(OC4CCN(C(=O)CCOC(C)(C)C)CC4)ncnc32)cc1.
What is the InChIKey of 3-[(2-methylpropan-2-yl)oxy]-1-[4-[1-(4-methylsulfanylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidin-1-yl]propan-1-one?
The InChIKey is VKQQYDIQTXBAMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O3S/c1-24(2,3)31-14-11-21(30)28-12-9-18(10-13-28)32-23-20-15-27-29(22(20)25-16-26-23)17-5-7-19(33-4)8-6-17/h5-8,15-16,18H,9-14H2,1-4H3.
What are the key properties of 3-[(2-methylpropan-2-yl)oxy]-1-[4-[1-(4-methylsulfanylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidin-1-yl]propan-1-one?
3-[(2-methylpropan-2-yl)oxy]-1-[4-[1-(4-methylsulfanylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidin-1-yl]propan-1-one has a molecular weight of 469.61 g/mol, XLogP of 4.11, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methylpropan-2-yl)oxy]-1-[4-[1-(4-methylsulfanylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidin-1-yl]propan-1-one is sourced from PubChem (CID 142990273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).