6-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-5-naphthalen-1-yl-1H-pyrazolo[5,4-d]pyrimidin-4-one

C28H26N6O3S — CID 6616644

About 6-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-5-naphthalen-1-yl-1H-pyrazolo[5,4-d]pyrimidin-4-one

6-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-5-naphthalen-1-yl-1H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 6616644) has the molecular formula C28H26N6O3S and a molecular weight of 526.62 g/mol. Its IUPAC name is 6-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-5-naphthalen-1-yl-1H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 6-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-5-naphthalen-1-yl-1H-pyrazolo[5,4-d]pyrimidin-4-one
• PubChem CID: 6616644
• Molecular Formula: C28H26N6O3S
• Molecular Weight: 526.62 g/mol
• Exact Mass: 526.18
• IUPAC Name: 6-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-5-naphthalen-1-yl-1H-pyrazolo[5,4-d]pyrimidin-4-one
• SMILES: COc1ccc(N2CCN(C(=O)CSc3nc4[nH]ncc4c(=O)n3-c3cccc4ccccc34)CC2)cc1
• InChI: InChI=1S/C28H26N6O3S/c1-37-21-11-9-20(10-12-21)32-13-15-33(16-14-32)25(35)18-38-28-30-26-23(17-29-31-26)27(36)34(28)24-8-4-6-19-5-2-3-7-22(19)24/h2-12,17H,13-16,18H2,1H3,(H,29,31)
• InChIKey: FEOXKXGGURBNAJ-UHFFFAOYSA-N
• XLogP: 3.71
• TPSA: 96.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.62
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-5-naphthalen-1-yl-1H-pyrazolo[5,4-d]pyrimidin-4-one?

The IUPAC name of 6-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-5-naphthalen-1-yl-1H-pyrazolo[5,4-d]pyrimidin-4-one (CID 6616644) is 6-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-5-naphthalen-1-yl-1H-pyrazolo[5,4-d]pyrimidin-4-one.

What is the SMILES notation for 6-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-5-naphthalen-1-yl-1H-pyrazolo[5,4-d]pyrimidin-4-one?

The canonical SMILES for 6-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-5-naphthalen-1-yl-1H-pyrazolo[5,4-d]pyrimidin-4-one is COc1ccc(N2CCN(C(=O)CSc3nc4[nH]ncc4c(=O)n3-c3cccc4ccccc34)CC2)cc1.

What is the InChIKey of 6-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-5-naphthalen-1-yl-1H-pyrazolo[5,4-d]pyrimidin-4-one?

The InChIKey is FEOXKXGGURBNAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N6O3S/c1-37-21-11-9-20(10-12-21)32-13-15-33(16-14-32)25(35)18-38-28-30-26-23(17-29-31-26)27(36)34(28)24-8-4-6-19-5-2-3-7-22(19)24/h2-12,17H,13-16,18H2,1H3,(H,29,31).

What are the key properties of 6-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-5-naphthalen-1-yl-1H-pyrazolo[5,4-d]pyrimidin-4-one?

6-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-5-naphthalen-1-yl-1H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 526.62 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-5-naphthalen-1-yl-1H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 6616644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).