3-[5-(4-ethylphenyl)-1-methylpyrazol-4-yl]-4-(3-methoxyazetidin-1-yl)-1-methylpyrazolo[5,4-d]pyrimidine

C22H25N7O — CID 90006051

IUPAC3-[5-(4-ethylphenyl)-1-methylpyrazol-4-yl]-4-(3-methoxyazetidin-1-yl)-1-methylpyrazolo[5,4-d]pyrimidine
SMILESCCc1ccc(-c2c(-c3nn(C)c4ncnc(N5CC(OC)C5)c34)cnn2C)cc1
InChIInChI=1S/C22H25N7O/c1-5-14-6-8-15(9-7-14)20-17(10-25-27(20)2)19-18-21(28(3)26-19)23-13-24-22(18)29-11-16(12-29)30-4/h6-10,13,16H,5,11-12H2,1-4H3
InChIKeyPKEUSYAXAXEPBM-UHFFFAOYSA-N
MW403.49 g/mol
LogP2.83
Rot. Bonds5

About 3-[5-(4-ethylphenyl)-1-methylpyrazol-4-yl]-4-(3-methoxyazetidin-1-yl)-1-methylpyrazolo[5,4-d]pyrimidine

3-[5-(4-ethylphenyl)-1-methylpyrazol-4-yl]-4-(3-methoxyazetidin-1-yl)-1-methylpyrazolo[5,4-d]pyrimidine (PubChem CID 90006051) has the molecular formula C22H25N7O and a molecular weight of 403.49 g/mol. Its IUPAC name is 3-[5-(4-ethylphenyl)-1-methylpyrazol-4-yl]-4-(3-methoxyazetidin-1-yl)-1-methylpyrazolo[5,4-d]pyrimidine.

Molecular Properties

Compound Name3-[5-(4-ethylphenyl)-1-methylpyrazol-4-yl]-4-(3-methoxyazetidin-1-yl)-1-methylpyrazolo[5,4-d]pyrimidine
PubChem CID90006051
Molecular FormulaC22H25N7O
Molecular Weight403.49 g/mol
Exact Mass403.21
IUPAC Name3-[5-(4-ethylphenyl)-1-methylpyrazol-4-yl]-4-(3-methoxyazetidin-1-yl)-1-methylpyrazolo[5,4-d]pyrimidine
SMILESCCc1ccc(-c2c(-c3nn(C)c4ncnc(N5CC(OC)C5)c34)cnn2C)cc1
InChIInChI=1S/C22H25N7O/c1-5-14-6-8-15(9-7-14)20-17(10-25-27(20)2)19-18-21(28(3)26-19)23-13-24-22(18)29-11-16(12-29)30-4/h6-10,13,16H,5,11-12H2,1-4H3
InChIKeyPKEUSYAXAXEPBM-UHFFFAOYSA-N
XLogP2.83
TPSA73.89 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-ethylphenyl)-1-methylpyrazol-4-yl]-4-(3-methoxyazetidin-1-yl)-1-methylpyrazolo[5,4-d]pyrimidine?
The IUPAC name of 3-[5-(4-ethylphenyl)-1-methylpyrazol-4-yl]-4-(3-methoxyazetidin-1-yl)-1-methylpyrazolo[5,4-d]pyrimidine (CID 90006051) is 3-[5-(4-ethylphenyl)-1-methylpyrazol-4-yl]-4-(3-methoxyazetidin-1-yl)-1-methylpyrazolo[5,4-d]pyrimidine.
What is the SMILES notation for 3-[5-(4-ethylphenyl)-1-methylpyrazol-4-yl]-4-(3-methoxyazetidin-1-yl)-1-methylpyrazolo[5,4-d]pyrimidine?
The canonical SMILES for 3-[5-(4-ethylphenyl)-1-methylpyrazol-4-yl]-4-(3-methoxyazetidin-1-yl)-1-methylpyrazolo[5,4-d]pyrimidine is CCc1ccc(-c2c(-c3nn(C)c4ncnc(N5CC(OC)C5)c34)cnn2C)cc1.
What is the InChIKey of 3-[5-(4-ethylphenyl)-1-methylpyrazol-4-yl]-4-(3-methoxyazetidin-1-yl)-1-methylpyrazolo[5,4-d]pyrimidine?
The InChIKey is PKEUSYAXAXEPBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N7O/c1-5-14-6-8-15(9-7-14)20-17(10-25-27(20)2)19-18-21(28(3)26-19)23-13-24-22(18)29-11-16(12-29)30-4/h6-10,13,16H,5,11-12H2,1-4H3.
What are the key properties of 3-[5-(4-ethylphenyl)-1-methylpyrazol-4-yl]-4-(3-methoxyazetidin-1-yl)-1-methylpyrazolo[5,4-d]pyrimidine?
3-[5-(4-ethylphenyl)-1-methylpyrazol-4-yl]-4-(3-methoxyazetidin-1-yl)-1-methylpyrazolo[5,4-d]pyrimidine has a molecular weight of 403.49 g/mol, XLogP of 2.83, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-ethylphenyl)-1-methylpyrazol-4-yl]-4-(3-methoxyazetidin-1-yl)-1-methylpyrazolo[5,4-d]pyrimidine is sourced from PubChem (CID 90006051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).