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

C26H26ClN7O2 — CID 70691154

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

2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-3-(3-methylimidazol-4-yl)-5-propan-2-ylpyrazolo[3,4-d]pyrimidine-4,6-dione (PubChem CID 70691154) has the molecular formula C26H26ClN7O2 and a molecular weight of 503.99 g/mol. Its IUPAC name is 2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-3-(3-methylimidazol-4-yl)-5-propan-2-ylpyrazolo[3,4-d]pyrimidine-4,6-dione.

Molecular Properties

• Compound Name: 2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-3-(3-methylimidazol-4-yl)-5-propan-2-ylpyrazolo[3,4-d]pyrimidine-4,6-dione
• PubChem CID: 70691154
• Molecular Formula: C26H26ClN7O2
• Molecular Weight: 503.99 g/mol
• Exact Mass: 503.18
• IUPAC Name: 2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-3-(3-methylimidazol-4-yl)-5-propan-2-ylpyrazolo[3,4-d]pyrimidine-4,6-dione
• SMILES: CC(C)n1c(=O)c2c(-c3cncn3C)n(Cc3ccnc4ccc(Cl)cc34)nc2n(CC2CC2)c1=O
• InChI: InChI=1S/C26H26ClN7O2/c1-15(2)34-25(35)22-23(21-11-28-14-31(21)3)33(30-24(22)32(26(34)36)12-16-4-5-16)13-17-8-9-29-20-7-6-18(27)10-19(17)20/h6-11,14-16H,4-5,12-13H2,1-3H3
• InChIKey: OPPFBQURLKSKMJ-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 92.53 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.99
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-3-(3-methylimidazol-4-yl)-5-propan-2-ylpyrazolo[3,4-d]pyrimidine-4,6-dione (CID 70691154) is 2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-3-(3-methylimidazol-4-yl)-5-propan-2-ylpyrazolo[3,4-d]pyrimidine-4,6-dione.

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

The canonical SMILES for 2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-3-(3-methylimidazol-4-yl)-5-propan-2-ylpyrazolo[3,4-d]pyrimidine-4,6-dione is CC(C)n1c(=O)c2c(-c3cncn3C)n(Cc3ccnc4ccc(Cl)cc34)nc2n(CC2CC2)c1=O.

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

The InChIKey is OPPFBQURLKSKMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN7O2/c1-15(2)34-25(35)22-23(21-11-28-14-31(21)3)33(30-24(22)32(26(34)36)12-16-4-5-16)13-17-8-9-29-20-7-6-18(27)10-19(17)20/h6-11,14-16H,4-5,12-13H2,1-3H3.

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

2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-3-(3-methylimidazol-4-yl)-5-propan-2-ylpyrazolo[3,4-d]pyrimidine-4,6-dione has a molecular weight of 503.99 g/mol, XLogP of 4.00, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-3-(3-methylimidazol-4-yl)-5-propan-2-ylpyrazolo[3,4-d]pyrimidine-4,6-dione is sourced from PubChem (CID 70691154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).