2-[1-(3,5-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-1-(1-methylpyrrol-2-yl)ethanone

C20H19N5O2 — CID 112772211

IUPAC2-[1-(3,5-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-1-(1-methylpyrrol-2-yl)ethanone
SMILESCc1cc(C)cc(-n2ncc3c(OCC(=O)c4cccn4C)ncnc32)c1
InChIInChI=1S/C20H19N5O2/c1-13-7-14(2)9-15(8-13)25-19-16(10-23-25)20(22-12-21-19)27-11-18(26)17-5-4-6-24(17)3/h4-10,12H,11H2,1-3H3
InChIKeyLWTIFUYXSCYWLA-UHFFFAOYSA-N
MW361.41 g/mol
LogP3.03
Rot. Bonds5

About 2-[1-(3,5-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-1-(1-methylpyrrol-2-yl)ethanone

2-[1-(3,5-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-1-(1-methylpyrrol-2-yl)ethanone (PubChem CID 112772211) has the molecular formula C20H19N5O2 and a molecular weight of 361.41 g/mol. Its IUPAC name is 2-[1-(3,5-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-1-(1-methylpyrrol-2-yl)ethanone.

Molecular Properties

Compound Name2-[1-(3,5-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-1-(1-methylpyrrol-2-yl)ethanone
PubChem CID112772211
Molecular FormulaC20H19N5O2
Molecular Weight361.41 g/mol
Exact Mass361.15
IUPAC Name2-[1-(3,5-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-1-(1-methylpyrrol-2-yl)ethanone
SMILESCc1cc(C)cc(-n2ncc3c(OCC(=O)c4cccn4C)ncnc32)c1
InChIInChI=1S/C20H19N5O2/c1-13-7-14(2)9-15(8-13)25-19-16(10-23-25)20(22-12-21-19)27-11-18(26)17-5-4-6-24(17)3/h4-10,12H,11H2,1-3H3
InChIKeyLWTIFUYXSCYWLA-UHFFFAOYSA-N
XLogP3.03
TPSA74.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.41
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,5-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-1-(1-methylpyrrol-2-yl)ethanone?
The IUPAC name of 2-[1-(3,5-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-1-(1-methylpyrrol-2-yl)ethanone (CID 112772211) is 2-[1-(3,5-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-1-(1-methylpyrrol-2-yl)ethanone.
What is the SMILES notation for 2-[1-(3,5-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-1-(1-methylpyrrol-2-yl)ethanone?
The canonical SMILES for 2-[1-(3,5-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-1-(1-methylpyrrol-2-yl)ethanone is Cc1cc(C)cc(-n2ncc3c(OCC(=O)c4cccn4C)ncnc32)c1.
What is the InChIKey of 2-[1-(3,5-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-1-(1-methylpyrrol-2-yl)ethanone?
The InChIKey is LWTIFUYXSCYWLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O2/c1-13-7-14(2)9-15(8-13)25-19-16(10-23-25)20(22-12-21-19)27-11-18(26)17-5-4-6-24(17)3/h4-10,12H,11H2,1-3H3.
What are the key properties of 2-[1-(3,5-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-1-(1-methylpyrrol-2-yl)ethanone?
2-[1-(3,5-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-1-(1-methylpyrrol-2-yl)ethanone has a molecular weight of 361.41 g/mol, XLogP of 3.03, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,5-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-1-(1-methylpyrrol-2-yl)ethanone is sourced from PubChem (CID 112772211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).