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

C27H24ClN7O3 — CID 70686981

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

2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-5-(4-hydroxybut-2-ynyl)-3-(3-methylimidazol-4-yl)pyrazolo[3,4-d]pyrimidine-4,6-dione (PubChem CID 70686981) has the molecular formula C27H24ClN7O3 and a molecular weight of 529.99 g/mol. Its IUPAC name is 2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-5-(4-hydroxybut-2-ynyl)-3-(3-methylimidazol-4-yl)pyrazolo[3,4-d]pyrimidine-4,6-dione.

Molecular Properties

• Compound Name: 2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-5-(4-hydroxybut-2-ynyl)-3-(3-methylimidazol-4-yl)pyrazolo[3,4-d]pyrimidine-4,6-dione
• PubChem CID: 70686981
• Molecular Formula: C27H24ClN7O3
• Molecular Weight: 529.99 g/mol
• Exact Mass: 529.16
• IUPAC Name: 2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-5-(4-hydroxybut-2-ynyl)-3-(3-methylimidazol-4-yl)pyrazolo[3,4-d]pyrimidine-4,6-dione
• SMILES: Cn1cncc1-c1c2c(=O)n(CC#CCO)c(=O)n(CC3CC3)c2nn1Cc1ccnc2ccc(Cl)cc12
• InChI: InChI=1S/C27H24ClN7O3/c1-32-16-29-13-22(32)24-23-25(31-35(24)15-18-8-9-30-21-7-6-19(28)12-20(18)21)34(14-17-4-5-17)27(38)33(26(23)37)10-2-3-11-36/h6-9,12-13,16-17,36H,4-5,10-11,14-15H2,1H3
• InChIKey: OIDADUCTRUNBRG-UHFFFAOYSA-N
• XLogP: 2.42
• TPSA: 112.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.99
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-5-(4-hydroxybut-2-ynyl)-3-(3-methylimidazol-4-yl)pyrazolo[3,4-d]pyrimidine-4,6-dione (CID 70686981) is 2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-5-(4-hydroxybut-2-ynyl)-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]-7-(cyclopropylmethyl)-5-(4-hydroxybut-2-ynyl)-3-(3-methylimidazol-4-yl)pyrazolo[3,4-d]pyrimidine-4,6-dione?

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

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

The InChIKey is OIDADUCTRUNBRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClN7O3/c1-32-16-29-13-22(32)24-23-25(31-35(24)15-18-8-9-30-21-7-6-19(28)12-20(18)21)34(14-17-4-5-17)27(38)33(26(23)37)10-2-3-11-36/h6-9,12-13,16-17,36H,4-5,10-11,14-15H2,1H3.

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

2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-5-(4-hydroxybut-2-ynyl)-3-(3-methylimidazol-4-yl)pyrazolo[3,4-d]pyrimidine-4,6-dione has a molecular weight of 529.99 g/mol, XLogP of 2.42, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-5-(4-hydroxybut-2-ynyl)-3-(3-methylimidazol-4-yl)pyrazolo[3,4-d]pyrimidine-4,6-dione is sourced from PubChem (CID 70686981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).