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

C27H24ClN7O2 — CID 70686982

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

5-but-2-ynyl-2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-3-(3-methylimidazol-4-yl)pyrazolo[3,4-d]pyrimidine-4,6-dione (PubChem CID 70686982) has the molecular formula C27H24ClN7O2 and a molecular weight of 513.99 g/mol. Its IUPAC name is 5-but-2-ynyl-2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-3-(3-methylimidazol-4-yl)pyrazolo[3,4-d]pyrimidine-4,6-dione.

Molecular Properties

• Compound Name: 5-but-2-ynyl-2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-3-(3-methylimidazol-4-yl)pyrazolo[3,4-d]pyrimidine-4,6-dione
• PubChem CID: 70686982
• Molecular Formula: C27H24ClN7O2
• Molecular Weight: 513.99 g/mol
• Exact Mass: 513.17
• IUPAC Name: 5-but-2-ynyl-2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-3-(3-methylimidazol-4-yl)pyrazolo[3,4-d]pyrimidine-4,6-dione
• SMILES: CC#CCn1c(=O)c2c(-c3cncn3C)n(Cc3ccnc4ccc(Cl)cc34)nc2n(CC2CC2)c1=O
• InChI: InChI=1S/C27H24ClN7O2/c1-3-4-11-33-26(36)23-24(22-13-29-16-32(22)2)35(31-25(23)34(27(33)37)14-17-5-6-17)15-18-9-10-30-21-8-7-19(28)12-20(18)21/h7-10,12-13,16-17H,5-6,11,14-15H2,1-2H3
• InChIKey: QGIIIBPDCXUOKY-UHFFFAOYSA-N
• XLogP: 3.44
• TPSA: 92.53 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.99
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-but-2-ynyl-2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-3-(3-methylimidazol-4-yl)pyrazolo[3,4-d]pyrimidine-4,6-dione (CID 70686982) is 5-but-2-ynyl-2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-3-(3-methylimidazol-4-yl)pyrazolo[3,4-d]pyrimidine-4,6-dione.

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

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

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

The InChIKey is QGIIIBPDCXUOKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClN7O2/c1-3-4-11-33-26(36)23-24(22-13-29-16-32(22)2)35(31-25(23)34(27(33)37)14-17-5-6-17)15-18-9-10-30-21-8-7-19(28)12-20(18)21/h7-10,12-13,16-17H,5-6,11,14-15H2,1-2H3.

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

5-but-2-ynyl-2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-3-(3-methylimidazol-4-yl)pyrazolo[3,4-d]pyrimidine-4,6-dione has a molecular weight of 513.99 g/mol, XLogP of 3.44, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-but-2-ynyl-2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-3-(3-methylimidazol-4-yl)pyrazolo[3,4-d]pyrimidine-4,6-dione is sourced from PubChem (CID 70686982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).