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

C27H25ClN6O3 — CID 58981186

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

3-(4-acetyl-1-methylpyrrol-2-yl)-2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-5-methylpyrazolo[3,4-d]pyrimidine-4,6-dione (PubChem CID 58981186) has the molecular formula C27H25ClN6O3 and a molecular weight of 516.99 g/mol. Its IUPAC name is 3-(4-acetyl-1-methylpyrrol-2-yl)-2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-5-methylpyrazolo[3,4-d]pyrimidine-4,6-dione.

Molecular Properties

• Compound Name: 3-(4-acetyl-1-methylpyrrol-2-yl)-2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-5-methylpyrazolo[3,4-d]pyrimidine-4,6-dione
• PubChem CID: 58981186
• Molecular Formula: C27H25ClN6O3
• Molecular Weight: 516.99 g/mol
• Exact Mass: 516.17
• IUPAC Name: 3-(4-acetyl-1-methylpyrrol-2-yl)-2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-5-methylpyrazolo[3,4-d]pyrimidine-4,6-dione
• SMILES: CC(=O)c1cc(-c2c3c(=O)n(C)c(=O)n(CC4CC4)c3nn2Cc2ccnc3ccc(Cl)cc23)n(C)c1
• InChI: InChI=1S/C27H25ClN6O3/c1-15(35)18-10-22(31(2)13-18)24-23-25(33(12-16-4-5-16)27(37)32(3)26(23)36)30-34(24)14-17-8-9-29-21-7-6-19(28)11-20(17)21/h6-11,13,16H,4-5,12,14H2,1-3H3
• InChIKey: FRMIYKCJJMTRES-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 96.71 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.99
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 3-(4-acetyl-1-methylpyrrol-2-yl)-2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-5-methylpyrazolo[3,4-d]pyrimidine-4,6-dione (CID 58981186) is 3-(4-acetyl-1-methylpyrrol-2-yl)-2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-5-methylpyrazolo[3,4-d]pyrimidine-4,6-dione.

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

The canonical SMILES for 3-(4-acetyl-1-methylpyrrol-2-yl)-2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-5-methylpyrazolo[3,4-d]pyrimidine-4,6-dione is CC(=O)c1cc(-c2c3c(=O)n(C)c(=O)n(CC4CC4)c3nn2Cc2ccnc3ccc(Cl)cc23)n(C)c1.

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

The InChIKey is FRMIYKCJJMTRES-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN6O3/c1-15(35)18-10-22(31(2)13-18)24-23-25(33(12-16-4-5-16)27(37)32(3)26(23)36)30-34(24)14-17-8-9-29-21-7-6-19(28)11-20(17)21/h6-11,13,16H,4-5,12,14H2,1-3H3.

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

3-(4-acetyl-1-methylpyrrol-2-yl)-2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-5-methylpyrazolo[3,4-d]pyrimidine-4,6-dione has a molecular weight of 516.99 g/mol, XLogP of 3.76, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-acetyl-1-methylpyrrol-2-yl)-2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-5-methylpyrazolo[3,4-d]pyrimidine-4,6-dione is sourced from PubChem (CID 58981186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).