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

C26H25ClN6O4S — CID 44577843

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

2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-5-methyl-3-(1-methyl-4-methylsulfonylpyrrol-2-yl)pyrazolo[3,4-d]pyrimidine-4,6-dione (PubChem CID 44577843) has the molecular formula C26H25ClN6O4S and a molecular weight of 553.04 g/mol. Its IUPAC name is 2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-5-methyl-3-(1-methyl-4-methylsulfonylpyrrol-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-methylsulfonylpyrrol-2-yl)pyrazolo[3,4-d]pyrimidine-4,6-dione
• PubChem CID: 44577843
• Molecular Formula: C26H25ClN6O4S
• Molecular Weight: 553.04 g/mol
• Exact Mass: 552.13
• IUPAC Name: 2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-5-methyl-3-(1-methyl-4-methylsulfonylpyrrol-2-yl)pyrazolo[3,4-d]pyrimidine-4,6-dione
• SMILES: Cn1cc(S(C)(=O)=O)cc1-c1c2c(=O)n(C)c(=O)n(CC3CC3)c2nn1Cc1ccnc2ccc(Cl)cc12
• InChI: InChI=1S/C26H25ClN6O4S/c1-30-14-18(38(3,36)37)11-21(30)23-22-24(32(12-15-4-5-15)26(35)31(2)25(22)34)29-33(23)13-16-8-9-28-20-7-6-17(27)10-19(16)20/h6-11,14-15H,4-5,12-13H2,1-3H3
• InChIKey: OSQRJYUHXPRSRK-UHFFFAOYSA-N
• XLogP: 2.97
• TPSA: 113.78 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.04
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-5-methyl-3-(1-methyl-4-methylsulfonylpyrrol-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-methylsulfonylpyrrol-2-yl)pyrazolo[3,4-d]pyrimidine-4,6-dione (CID 44577843) is 2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-5-methyl-3-(1-methyl-4-methylsulfonylpyrrol-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-methylsulfonylpyrrol-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-methylsulfonylpyrrol-2-yl)pyrazolo[3,4-d]pyrimidine-4,6-dione is Cn1cc(S(C)(=O)=O)cc1-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-methylsulfonylpyrrol-2-yl)pyrazolo[3,4-d]pyrimidine-4,6-dione?

The InChIKey is OSQRJYUHXPRSRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN6O4S/c1-30-14-18(38(3,36)37)11-21(30)23-22-24(32(12-15-4-5-15)26(35)31(2)25(22)34)29-33(23)13-16-8-9-28-20-7-6-17(27)10-19(16)20/h6-11,14-15H,4-5,12-13H2,1-3H3.

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

2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-5-methyl-3-(1-methyl-4-methylsulfonylpyrrol-2-yl)pyrazolo[3,4-d]pyrimidine-4,6-dione has a molecular weight of 553.04 g/mol, XLogP of 2.97, 6 rotatable bonds, 0 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-methyl-3-(1-methyl-4-methylsulfonylpyrrol-2-yl)pyrazolo[3,4-d]pyrimidine-4,6-dione is sourced from PubChem (CID 44577843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).