2-[2-[4-(4-methylanilino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]isoindole-1,3-dione

C22H18N6O2 — CID 58560908

IUPAC2-[2-[4-(4-methylanilino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]isoindole-1,3-dione
SMILESCc1ccc(Nc2ncnc3c2cnn3CCN2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C22H18N6O2/c1-14-6-8-15(9-7-14)26-19-18-12-25-28(20(18)24-13-23-19)11-10-27-21(29)16-4-2-3-5-17(16)22(27)30/h2-9,12-13H,10-11H2,1H3,(H,23,24,26)
InChIKeyUWPQVHNODIKCTN-UHFFFAOYSA-N
MW398.43 g/mol
LogP3.17
Rot. Bonds5

About 2-[2-[4-(4-methylanilino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]isoindole-1,3-dione

2-[2-[4-(4-methylanilino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]isoindole-1,3-dione (PubChem CID 58560908) has the molecular formula C22H18N6O2 and a molecular weight of 398.43 g/mol. Its IUPAC name is 2-[2-[4-(4-methylanilino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-[4-(4-methylanilino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]isoindole-1,3-dione
PubChem CID58560908
Molecular FormulaC22H18N6O2
Molecular Weight398.43 g/mol
Exact Mass398.15
IUPAC Name2-[2-[4-(4-methylanilino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]isoindole-1,3-dione
SMILESCc1ccc(Nc2ncnc3c2cnn3CCN2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C22H18N6O2/c1-14-6-8-15(9-7-14)26-19-18-12-25-28(20(18)24-13-23-19)11-10-27-21(29)16-4-2-3-5-17(16)22(27)30/h2-9,12-13H,10-11H2,1H3,(H,23,24,26)
InChIKeyUWPQVHNODIKCTN-UHFFFAOYSA-N
XLogP3.17
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.43
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(4-methylanilino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-[4-(4-methylanilino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]isoindole-1,3-dione (CID 58560908) is 2-[2-[4-(4-methylanilino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-[4-(4-methylanilino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-[4-(4-methylanilino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]isoindole-1,3-dione is Cc1ccc(Nc2ncnc3c2cnn3CCN2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of 2-[2-[4-(4-methylanilino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]isoindole-1,3-dione?
The InChIKey is UWPQVHNODIKCTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N6O2/c1-14-6-8-15(9-7-14)26-19-18-12-25-28(20(18)24-13-23-19)11-10-27-21(29)16-4-2-3-5-17(16)22(27)30/h2-9,12-13H,10-11H2,1H3,(H,23,24,26).
What are the key properties of 2-[2-[4-(4-methylanilino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]isoindole-1,3-dione?
2-[2-[4-(4-methylanilino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]isoindole-1,3-dione has a molecular weight of 398.43 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(4-methylanilino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]isoindole-1,3-dione is sourced from PubChem (CID 58560908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).