2-[(6-chloroquinolin-4-yl)methyl]-5-cyclopropyl-7-(cyclopropylmethyl)-3-(3-methylimidazol-4-yl)pyrazolo[3,4-d]pyrimidine-4,6-dione

C26H24ClN7O2 — CID 70684819

About 2-[(6-chloroquinolin-4-yl)methyl]-5-cyclopropyl-7-(cyclopropylmethyl)-3-(3-methylimidazol-4-yl)pyrazolo[3,4-d]pyrimidine-4,6-dione

2-[(6-chloroquinolin-4-yl)methyl]-5-cyclopropyl-7-(cyclopropylmethyl)-3-(3-methylimidazol-4-yl)pyrazolo[3,4-d]pyrimidine-4,6-dione (PubChem CID 70684819) has the molecular formula C26H24ClN7O2 and a molecular weight of 501.98 g/mol. Its IUPAC name is 2-[(6-chloroquinolin-4-yl)methyl]-5-cyclopropyl-7-(cyclopropylmethyl)-3-(3-methylimidazol-4-yl)pyrazolo[3,4-d]pyrimidine-4,6-dione.

Molecular Properties

• Compound Name: 2-[(6-chloroquinolin-4-yl)methyl]-5-cyclopropyl-7-(cyclopropylmethyl)-3-(3-methylimidazol-4-yl)pyrazolo[3,4-d]pyrimidine-4,6-dione
• PubChem CID: 70684819
• Molecular Formula: C26H24ClN7O2
• Molecular Weight: 501.98 g/mol
• Exact Mass: 501.17
• IUPAC Name: 2-[(6-chloroquinolin-4-yl)methyl]-5-cyclopropyl-7-(cyclopropylmethyl)-3-(3-methylimidazol-4-yl)pyrazolo[3,4-d]pyrimidine-4,6-dione
• SMILES: Cn1cncc1-c1c2c(=O)n(C3CC3)c(=O)n(CC3CC3)c2nn1Cc1ccnc2ccc(Cl)cc12
• InChI: InChI=1S/C26H24ClN7O2/c1-31-14-28-11-21(31)23-22-24(32(12-15-2-3-15)26(36)34(25(22)35)18-5-6-18)30-33(23)13-16-8-9-29-20-7-4-17(27)10-19(16)20/h4,7-11,14-15,18H,2-3,5-6,12-13H2,1H3
• InChIKey: MQIWUOJGLGRHGX-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 92.53 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.98
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloroquinolin-4-yl)methyl]-5-cyclopropyl-7-(cyclopropylmethyl)-3-(3-methylimidazol-4-yl)pyrazolo[3,4-d]pyrimidine-4,6-dione?

The IUPAC name of 2-[(6-chloroquinolin-4-yl)methyl]-5-cyclopropyl-7-(cyclopropylmethyl)-3-(3-methylimidazol-4-yl)pyrazolo[3,4-d]pyrimidine-4,6-dione (CID 70684819) is 2-[(6-chloroquinolin-4-yl)methyl]-5-cyclopropyl-7-(cyclopropylmethyl)-3-(3-methylimidazol-4-yl)pyrazolo[3,4-d]pyrimidine-4,6-dione.

What is the SMILES notation for 2-[(6-chloroquinolin-4-yl)methyl]-5-cyclopropyl-7-(cyclopropylmethyl)-3-(3-methylimidazol-4-yl)pyrazolo[3,4-d]pyrimidine-4,6-dione?

The canonical SMILES for 2-[(6-chloroquinolin-4-yl)methyl]-5-cyclopropyl-7-(cyclopropylmethyl)-3-(3-methylimidazol-4-yl)pyrazolo[3,4-d]pyrimidine-4,6-dione is Cn1cncc1-c1c2c(=O)n(C3CC3)c(=O)n(CC3CC3)c2nn1Cc1ccnc2ccc(Cl)cc12.

What is the InChIKey of 2-[(6-chloroquinolin-4-yl)methyl]-5-cyclopropyl-7-(cyclopropylmethyl)-3-(3-methylimidazol-4-yl)pyrazolo[3,4-d]pyrimidine-4,6-dione?

The InChIKey is MQIWUOJGLGRHGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN7O2/c1-31-14-28-11-21(31)23-22-24(32(12-15-2-3-15)26(36)34(25(22)35)18-5-6-18)30-33(23)13-16-8-9-29-20-7-4-17(27)10-19(16)20/h4,7-11,14-15,18H,2-3,5-6,12-13H2,1H3.

What are the key properties of 2-[(6-chloroquinolin-4-yl)methyl]-5-cyclopropyl-7-(cyclopropylmethyl)-3-(3-methylimidazol-4-yl)pyrazolo[3,4-d]pyrimidine-4,6-dione?

2-[(6-chloroquinolin-4-yl)methyl]-5-cyclopropyl-7-(cyclopropylmethyl)-3-(3-methylimidazol-4-yl)pyrazolo[3,4-d]pyrimidine-4,6-dione has a molecular weight of 501.98 g/mol, XLogP of 3.76, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(6-chloroquinolin-4-yl)methyl]-5-cyclopropyl-7-(cyclopropylmethyl)-3-(3-methylimidazol-4-yl)pyrazolo[3,4-d]pyrimidine-4,6-dione is sourced from PubChem (CID 70684819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).