8-[1-methyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]pyrazol-5-yl]-1,3-bis(prop-2-enyl)-7H-purine-2,6-dione

C27H30N8O4 — CID 135416058

About 8-[1-methyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]pyrazol-5-yl]-1,3-bis(prop-2-enyl)-7H-purine-2,6-dione

8-[1-methyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]pyrazol-5-yl]-1,3-bis(prop-2-enyl)-7H-purine-2,6-dione (PubChem CID 135416058) has the molecular formula C27H30N8O4 and a molecular weight of 530.59 g/mol. Its IUPAC name is 8-[1-methyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]pyrazol-5-yl]-1,3-bis(prop-2-enyl)-7H-purine-2,6-dione.

Molecular Properties

• Compound Name: 8-[1-methyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]pyrazol-5-yl]-1,3-bis(prop-2-enyl)-7H-purine-2,6-dione
• PubChem CID: 135416058
• Molecular Formula: C27H30N8O4
• Molecular Weight: 530.59 g/mol
• Exact Mass: 530.24
• IUPAC Name: 8-[1-methyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]pyrazol-5-yl]-1,3-bis(prop-2-enyl)-7H-purine-2,6-dione
• SMILES: C=CCn1c(=O)c2[nH]c(-c3cc(OCC(=O)N4CCN(c5ccccc5)CC4)nn3C)nc2n(CC=C)c1=O
• InChI: InChI=1S/C27H30N8O4/c1-4-11-34-25-23(26(37)35(12-5-2)27(34)38)28-24(29-25)20-17-21(30-31(20)3)39-18-22(36)33-15-13-32(14-16-33)19-9-7-6-8-10-19/h4-10,17H,1-2,11-16,18H2,3H3,(H,28,29)
• InChIKey: HCIZQLZOFGBZIE-UHFFFAOYSA-N
• XLogP: 1.39
• TPSA: 123.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.59
LogP ≤ 5	1.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[1-methyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]pyrazol-5-yl]-1,3-bis(prop-2-enyl)-7H-purine-2,6-dione?

The IUPAC name of 8-[1-methyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]pyrazol-5-yl]-1,3-bis(prop-2-enyl)-7H-purine-2,6-dione (CID 135416058) is 8-[1-methyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]pyrazol-5-yl]-1,3-bis(prop-2-enyl)-7H-purine-2,6-dione.

What is the SMILES notation for 8-[1-methyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]pyrazol-5-yl]-1,3-bis(prop-2-enyl)-7H-purine-2,6-dione?

The canonical SMILES for 8-[1-methyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]pyrazol-5-yl]-1,3-bis(prop-2-enyl)-7H-purine-2,6-dione is C=CCn1c(=O)c2[nH]c(-c3cc(OCC(=O)N4CCN(c5ccccc5)CC4)nn3C)nc2n(CC=C)c1=O.

What is the InChIKey of 8-[1-methyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]pyrazol-5-yl]-1,3-bis(prop-2-enyl)-7H-purine-2,6-dione?

The InChIKey is HCIZQLZOFGBZIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N8O4/c1-4-11-34-25-23(26(37)35(12-5-2)27(34)38)28-24(29-25)20-17-21(30-31(20)3)39-18-22(36)33-15-13-32(14-16-33)19-9-7-6-8-10-19/h4-10,17H,1-2,11-16,18H2,3H3,(H,28,29).

What are the key properties of 8-[1-methyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]pyrazol-5-yl]-1,3-bis(prop-2-enyl)-7H-purine-2,6-dione?

8-[1-methyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]pyrazol-5-yl]-1,3-bis(prop-2-enyl)-7H-purine-2,6-dione has a molecular weight of 530.59 g/mol, XLogP of 1.39, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[1-methyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]pyrazol-5-yl]-1,3-bis(prop-2-enyl)-7H-purine-2,6-dione is sourced from PubChem (CID 135416058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).