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

C26H24ClN7O2 — CID 70693263

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

2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-3-(3-methylimidazol-4-yl)-5-prop-2-enylpyrazolo[3,4-d]pyrimidine-4,6-dione (PubChem CID 70693263) has the molecular formula C26H24ClN7O2 and a molecular weight of 501.98 g/mol. Its IUPAC name is 2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-3-(3-methylimidazol-4-yl)-5-prop-2-enylpyrazolo[3,4-d]pyrimidine-4,6-dione.

Molecular Properties

• Compound Name: 2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-3-(3-methylimidazol-4-yl)-5-prop-2-enylpyrazolo[3,4-d]pyrimidine-4,6-dione
• PubChem CID: 70693263
• Molecular Formula: C26H24ClN7O2
• Molecular Weight: 501.98 g/mol
• Exact Mass: 501.17
• IUPAC Name: 2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-3-(3-methylimidazol-4-yl)-5-prop-2-enylpyrazolo[3,4-d]pyrimidine-4,6-dione
• SMILES: C=CCn1c(=O)c2c(-c3cncn3C)n(Cc3ccnc4ccc(Cl)cc34)nc2n(CC2CC2)c1=O
• InChI: InChI=1S/C26H24ClN7O2/c1-3-10-32-25(35)22-23(21-12-28-15-31(21)2)34(30-24(22)33(26(32)36)13-16-4-5-16)14-17-8-9-29-20-7-6-18(27)11-19(17)20/h3,6-9,11-12,15-16H,1,4-5,10,13-14H2,2H3
• InChIKey: YJSCFGHVKVKFJP-UHFFFAOYSA-N
• XLogP: 3.61
• TPSA: 92.53 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.98
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-3-(3-methylimidazol-4-yl)-5-prop-2-enylpyrazolo[3,4-d]pyrimidine-4,6-dione (CID 70693263) is 2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-3-(3-methylimidazol-4-yl)-5-prop-2-enylpyrazolo[3,4-d]pyrimidine-4,6-dione.

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

The canonical SMILES for 2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-3-(3-methylimidazol-4-yl)-5-prop-2-enylpyrazolo[3,4-d]pyrimidine-4,6-dione is C=CCn1c(=O)c2c(-c3cncn3C)n(Cc3ccnc4ccc(Cl)cc34)nc2n(CC2CC2)c1=O.

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

The InChIKey is YJSCFGHVKVKFJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN7O2/c1-3-10-32-25(35)22-23(21-12-28-15-31(21)2)34(30-24(22)33(26(32)36)13-16-4-5-16)14-17-8-9-29-20-7-6-18(27)11-19(17)20/h3,6-9,11-12,15-16H,1,4-5,10,13-14H2,2H3.

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

2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-3-(3-methylimidazol-4-yl)-5-prop-2-enylpyrazolo[3,4-d]pyrimidine-4,6-dione has a molecular weight of 501.98 g/mol, XLogP of 3.61, 7 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]-7-(cyclopropylmethyl)-3-(3-methylimidazol-4-yl)-5-prop-2-enylpyrazolo[3,4-d]pyrimidine-4,6-dione is sourced from PubChem (CID 70693263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).