2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-5-methyl-3-(1-methyl-4-methylsulfonylimidazol-2-yl)pyrazolo[3,4-d]pyrimidine-4,6-dione

C25H24ClN7O4S — CID 44577798

About 2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-5-methyl-3-(1-methyl-4-methylsulfonylimidazol-2-yl)pyrazolo[3,4-d]pyrimidine-4,6-dione

2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-5-methyl-3-(1-methyl-4-methylsulfonylimidazol-2-yl)pyrazolo[3,4-d]pyrimidine-4,6-dione (PubChem CID 44577798) has the molecular formula C25H24ClN7O4S and a molecular weight of 554.03 g/mol. Its IUPAC name is 2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-5-methyl-3-(1-methyl-4-methylsulfonylimidazol-2-yl)pyrazolo[3,4-d]pyrimidine-4,6-dione.

Molecular Properties

• Compound Name: 2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-5-methyl-3-(1-methyl-4-methylsulfonylimidazol-2-yl)pyrazolo[3,4-d]pyrimidine-4,6-dione
• PubChem CID: 44577798
• Molecular Formula: C25H24ClN7O4S
• Molecular Weight: 554.03 g/mol
• Exact Mass: 553.13
• IUPAC Name: 2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-5-methyl-3-(1-methyl-4-methylsulfonylimidazol-2-yl)pyrazolo[3,4-d]pyrimidine-4,6-dione
• SMILES: Cn1cc(S(C)(=O)=O)nc1-c1c2c(=O)n(C)c(=O)n(CC3CC3)c2nn1Cc1ccnc2ccc(Cl)cc12
• InChI: InChI=1S/C25H24ClN7O4S/c1-30-13-19(38(3,36)37)28-23(30)21-20-22(32(11-14-4-5-14)25(35)31(2)24(20)34)29-33(21)12-15-8-9-27-18-7-6-16(26)10-17(15)18/h6-10,13-14H,4-5,11-12H2,1-3H3
• InChIKey: RJSRKFGJQVEDGE-UHFFFAOYSA-N
• XLogP: 2.36
• TPSA: 126.67 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.03
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-5-methyl-3-(1-methyl-4-methylsulfonylimidazol-2-yl)pyrazolo[3,4-d]pyrimidine-4,6-dione?

The IUPAC name of 2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-5-methyl-3-(1-methyl-4-methylsulfonylimidazol-2-yl)pyrazolo[3,4-d]pyrimidine-4,6-dione (CID 44577798) is 2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-5-methyl-3-(1-methyl-4-methylsulfonylimidazol-2-yl)pyrazolo[3,4-d]pyrimidine-4,6-dione.

What is the SMILES notation for 2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-5-methyl-3-(1-methyl-4-methylsulfonylimidazol-2-yl)pyrazolo[3,4-d]pyrimidine-4,6-dione?

The canonical SMILES for 2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-5-methyl-3-(1-methyl-4-methylsulfonylimidazol-2-yl)pyrazolo[3,4-d]pyrimidine-4,6-dione is Cn1cc(S(C)(=O)=O)nc1-c1c2c(=O)n(C)c(=O)n(CC3CC3)c2nn1Cc1ccnc2ccc(Cl)cc12.

What is the InChIKey of 2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-5-methyl-3-(1-methyl-4-methylsulfonylimidazol-2-yl)pyrazolo[3,4-d]pyrimidine-4,6-dione?

The InChIKey is RJSRKFGJQVEDGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN7O4S/c1-30-13-19(38(3,36)37)28-23(30)21-20-22(32(11-14-4-5-14)25(35)31(2)24(20)34)29-33(21)12-15-8-9-27-18-7-6-16(26)10-17(15)18/h6-10,13-14H,4-5,11-12H2,1-3H3.

What are the key properties of 2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-5-methyl-3-(1-methyl-4-methylsulfonylimidazol-2-yl)pyrazolo[3,4-d]pyrimidine-4,6-dione?

2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-5-methyl-3-(1-methyl-4-methylsulfonylimidazol-2-yl)pyrazolo[3,4-d]pyrimidine-4,6-dione has a molecular weight of 554.03 g/mol, XLogP of 2.36, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-5-methyl-3-(1-methyl-4-methylsulfonylimidazol-2-yl)pyrazolo[3,4-d]pyrimidine-4,6-dione is sourced from PubChem (CID 44577798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).