methyl 3-(1-methyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl)benzoate

C18H19N5O3 — CID 70702030

IUPACmethyl 3-(1-methyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl)benzoate
SMILESCOC(=O)c1cccc(-c2nc(N3CCOCC3)c3cnn(C)c3n2)c1
InChIInChI=1S/C18H19N5O3/c1-22-16-14(11-19-22)17(23-6-8-26-9-7-23)21-15(20-16)12-4-3-5-13(10-12)18(24)25-2/h3-5,10-11H,6-9H2,1-2H3
InChIKeyUKMDLSYSFQJIMT-UHFFFAOYSA-N
MW353.38 g/mol
LogP1.65
Rot. Bonds3

About methyl 3-(1-methyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl)benzoate

methyl 3-(1-methyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl)benzoate (PubChem CID 70702030) has the molecular formula C18H19N5O3 and a molecular weight of 353.38 g/mol. Its IUPAC name is methyl 3-(1-methyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl)benzoate.

Molecular Properties

Compound Namemethyl 3-(1-methyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl)benzoate
PubChem CID70702030
Molecular FormulaC18H19N5O3
Molecular Weight353.38 g/mol
Exact Mass353.15
IUPAC Namemethyl 3-(1-methyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl)benzoate
SMILESCOC(=O)c1cccc(-c2nc(N3CCOCC3)c3cnn(C)c3n2)c1
InChIInChI=1S/C18H19N5O3/c1-22-16-14(11-19-22)17(23-6-8-26-9-7-23)21-15(20-16)12-4-3-5-13(10-12)18(24)25-2/h3-5,10-11H,6-9H2,1-2H3
InChIKeyUKMDLSYSFQJIMT-UHFFFAOYSA-N
XLogP1.65
TPSA82.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(1-methyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl)benzoate?
The IUPAC name of methyl 3-(1-methyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl)benzoate (CID 70702030) is methyl 3-(1-methyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl)benzoate.
What is the SMILES notation for methyl 3-(1-methyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl)benzoate?
The canonical SMILES for methyl 3-(1-methyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl)benzoate is COC(=O)c1cccc(-c2nc(N3CCOCC3)c3cnn(C)c3n2)c1.
What is the InChIKey of methyl 3-(1-methyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl)benzoate?
The InChIKey is UKMDLSYSFQJIMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O3/c1-22-16-14(11-19-22)17(23-6-8-26-9-7-23)21-15(20-16)12-4-3-5-13(10-12)18(24)25-2/h3-5,10-11H,6-9H2,1-2H3.
What are the key properties of methyl 3-(1-methyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl)benzoate?
methyl 3-(1-methyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl)benzoate has a molecular weight of 353.38 g/mol, XLogP of 1.65, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1-methyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl)benzoate is sourced from PubChem (CID 70702030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).