8-[1-[(3-methoxyphenyl)-(5-oxopyrrolidin-3-yl)methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione

C26H31N7O4 — CID 66893510

About 8-[1-[(3-methoxyphenyl)-(5-oxopyrrolidin-3-yl)methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione

8-[1-[(3-methoxyphenyl)-(5-oxopyrrolidin-3-yl)methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione (PubChem CID 66893510) has the molecular formula C26H31N7O4 and a molecular weight of 505.58 g/mol. Its IUPAC name is 8-[1-[(3-methoxyphenyl)-(5-oxopyrrolidin-3-yl)methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione.

Molecular Properties

• Compound Name: 8-[1-[(3-methoxyphenyl)-(5-oxopyrrolidin-3-yl)methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione
• PubChem CID: 66893510
• Molecular Formula: C26H31N7O4
• Molecular Weight: 505.58 g/mol
• Exact Mass: 505.24
• IUPAC Name: 8-[1-[(3-methoxyphenyl)-(5-oxopyrrolidin-3-yl)methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione
• SMILES: CCCn1c(=O)c2[nH]c(-c3cnn(C(c4cccc(OC)c4)C4CNC(=O)C4)c3)nc2n(CCC)c1=O
• InChI: InChI=1S/C26H31N7O4/c1-4-9-31-24-21(25(35)32(10-5-2)26(31)36)29-23(30-24)18-14-28-33(15-18)22(17-12-20(34)27-13-17)16-7-6-8-19(11-16)37-3/h6-8,11,14-15,17,22H,4-5,9-10,12-13H2,1-3H3,(H,27,34)(H,29,30)
• InChIKey: JZOIFVDHAMZIFA-UHFFFAOYSA-N
• XLogP: 2.30
• TPSA: 128.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.58
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 8-[1-[(3-methoxyphenyl)-(5-oxopyrrolidin-3-yl)methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione?

The IUPAC name of 8-[1-[(3-methoxyphenyl)-(5-oxopyrrolidin-3-yl)methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione (CID 66893510) is 8-[1-[(3-methoxyphenyl)-(5-oxopyrrolidin-3-yl)methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione.

What is the SMILES notation for 8-[1-[(3-methoxyphenyl)-(5-oxopyrrolidin-3-yl)methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione?

The canonical SMILES for 8-[1-[(3-methoxyphenyl)-(5-oxopyrrolidin-3-yl)methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione is CCCn1c(=O)c2[nH]c(-c3cnn(C(c4cccc(OC)c4)C4CNC(=O)C4)c3)nc2n(CCC)c1=O.

What is the InChIKey of 8-[1-[(3-methoxyphenyl)-(5-oxopyrrolidin-3-yl)methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione?

The InChIKey is JZOIFVDHAMZIFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N7O4/c1-4-9-31-24-21(25(35)32(10-5-2)26(31)36)29-23(30-24)18-14-28-33(15-18)22(17-12-20(34)27-13-17)16-7-6-8-19(11-16)37-3/h6-8,11,14-15,17,22H,4-5,9-10,12-13H2,1-3H3,(H,27,34)(H,29,30).

What are the key properties of 8-[1-[(3-methoxyphenyl)-(5-oxopyrrolidin-3-yl)methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione?

8-[1-[(3-methoxyphenyl)-(5-oxopyrrolidin-3-yl)methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione has a molecular weight of 505.58 g/mol, XLogP of 2.30, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[1-[(3-methoxyphenyl)-(5-oxopyrrolidin-3-yl)methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione is sourced from PubChem (CID 66893510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).