2-[5-[4-[2-(hydroxymethoxy)ethyl]piperidin-1-yl]sulfinyl-2-propoxyphenyl]-6-(hydroxymethyl)-5-methyl-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-4-one

C28H40N4O6S — CID 142477637

About 2-[5-[4-[2-(hydroxymethoxy)ethyl]piperidin-1-yl]sulfinyl-2-propoxyphenyl]-6-(hydroxymethyl)-5-methyl-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-4-one

2-[5-[4-[2-(hydroxymethoxy)ethyl]piperidin-1-yl]sulfinyl-2-propoxyphenyl]-6-(hydroxymethyl)-5-methyl-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-4-one (PubChem CID 142477637) has the molecular formula C28H40N4O6S and a molecular weight of 560.72 g/mol. Its IUPAC name is 2-[5-[4-[2-(hydroxymethoxy)ethyl]piperidin-1-yl]sulfinyl-2-propoxyphenyl]-6-(hydroxymethyl)-5-methyl-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-[5-[4-[2-(hydroxymethoxy)ethyl]piperidin-1-yl]sulfinyl-2-propoxyphenyl]-6-(hydroxymethyl)-5-methyl-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-4-one
• PubChem CID: 142477637
• Molecular Formula: C28H40N4O6S
• Molecular Weight: 560.72 g/mol
• Exact Mass: 560.27
• IUPAC Name: 2-[5-[4-[2-(hydroxymethoxy)ethyl]piperidin-1-yl]sulfinyl-2-propoxyphenyl]-6-(hydroxymethyl)-5-methyl-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-4-one
• SMILES: CCCOc1ccc(S(=O)N2CCC(CCOCO)CC2)cc1-c1nc2c(CCC)c(CO)n(C)c2c(=O)[nH]1
• InChI: InChI=1S/C28H40N4O6S/c1-4-6-21-23(17-33)31(3)26-25(21)29-27(30-28(26)35)22-16-20(7-8-24(22)38-14-5-2)39(36)32-12-9-19(10-13-32)11-15-37-18-34/h7-8,16,19,33-34H,4-6,9-15,17-18H2,1-3H3,(H,29,30,35)
• InChIKey: XWTLXBFEROZWPX-UHFFFAOYSA-N
• XLogP: 3.25
• TPSA: 129.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.72
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-[2-(hydroxymethoxy)ethyl]piperidin-1-yl]sulfinyl-2-propoxyphenyl]-6-(hydroxymethyl)-5-methyl-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-4-one?

The IUPAC name of 2-[5-[4-[2-(hydroxymethoxy)ethyl]piperidin-1-yl]sulfinyl-2-propoxyphenyl]-6-(hydroxymethyl)-5-methyl-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-4-one (CID 142477637) is 2-[5-[4-[2-(hydroxymethoxy)ethyl]piperidin-1-yl]sulfinyl-2-propoxyphenyl]-6-(hydroxymethyl)-5-methyl-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-4-one.

What is the SMILES notation for 2-[5-[4-[2-(hydroxymethoxy)ethyl]piperidin-1-yl]sulfinyl-2-propoxyphenyl]-6-(hydroxymethyl)-5-methyl-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-4-one?

The canonical SMILES for 2-[5-[4-[2-(hydroxymethoxy)ethyl]piperidin-1-yl]sulfinyl-2-propoxyphenyl]-6-(hydroxymethyl)-5-methyl-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-4-one is CCCOc1ccc(S(=O)N2CCC(CCOCO)CC2)cc1-c1nc2c(CCC)c(CO)n(C)c2c(=O)[nH]1.

What is the InChIKey of 2-[5-[4-[2-(hydroxymethoxy)ethyl]piperidin-1-yl]sulfinyl-2-propoxyphenyl]-6-(hydroxymethyl)-5-methyl-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-4-one?

The InChIKey is XWTLXBFEROZWPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N4O6S/c1-4-6-21-23(17-33)31(3)26-25(21)29-27(30-28(26)35)22-16-20(7-8-24(22)38-14-5-2)39(36)32-12-9-19(10-13-32)11-15-37-18-34/h7-8,16,19,33-34H,4-6,9-15,17-18H2,1-3H3,(H,29,30,35).

What are the key properties of 2-[5-[4-[2-(hydroxymethoxy)ethyl]piperidin-1-yl]sulfinyl-2-propoxyphenyl]-6-(hydroxymethyl)-5-methyl-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-4-one?

2-[5-[4-[2-(hydroxymethoxy)ethyl]piperidin-1-yl]sulfinyl-2-propoxyphenyl]-6-(hydroxymethyl)-5-methyl-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-4-one has a molecular weight of 560.72 g/mol, XLogP of 3.25, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[4-[2-(hydroxymethoxy)ethyl]piperidin-1-yl]sulfinyl-2-propoxyphenyl]-6-(hydroxymethyl)-5-methyl-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 142477637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).