2-[1-[3-(5-methyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]sulfonylpiperidin-4-yl]ethanimidamide

C26H36N6O4S — CID 154282565

About 2-[1-[3-(5-methyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]sulfonylpiperidin-4-yl]ethanimidamide

2-[1-[3-(5-methyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]sulfonylpiperidin-4-yl]ethanimidamide (PubChem CID 154282565) has the molecular formula C26H36N6O4S and a molecular weight of 528.68 g/mol. Its IUPAC name is 2-[1-[3-(5-methyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]sulfonylpiperidin-4-yl]ethanimidamide.

Molecular Properties

• Compound Name: 2-[1-[3-(5-methyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]sulfonylpiperidin-4-yl]ethanimidamide
• PubChem CID: 154282565
• Molecular Formula: C26H36N6O4S
• Molecular Weight: 528.68 g/mol
• Exact Mass: 528.25
• IUPAC Name: 2-[1-[3-(5-methyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]sulfonylpiperidin-4-yl]ethanimidamide
• SMILES: [H]/N=C(\N)CC1CCN(S(=O)(=O)c2ccc(OCCC)c(-c3nc4c(CCC)cn(C)c4c(=O)[nH]3)c2)CC1
• InChI: InChI=1S/C26H36N6O4S/c1-4-6-18-16-31(3)24-23(18)29-25(30-26(24)33)20-15-19(7-8-21(20)36-13-5-2)37(34,35)32-11-9-17(10-12-32)14-22(27)28/h7-8,15-17H,4-6,9-14H2,1-3H3,(H3,27,28)(H,29,30,33)
• InChIKey: QRGKUWYEFWSESF-UHFFFAOYSA-N
• XLogP: 3.40
• TPSA: 147.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.68
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-(5-methyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]sulfonylpiperidin-4-yl]ethanimidamide?

The IUPAC name of 2-[1-[3-(5-methyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]sulfonylpiperidin-4-yl]ethanimidamide (CID 154282565) is 2-[1-[3-(5-methyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]sulfonylpiperidin-4-yl]ethanimidamide.

What is the SMILES notation for 2-[1-[3-(5-methyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]sulfonylpiperidin-4-yl]ethanimidamide?

The canonical SMILES for 2-[1-[3-(5-methyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]sulfonylpiperidin-4-yl]ethanimidamide is [H]/N=C(\N)CC1CCN(S(=O)(=O)c2ccc(OCCC)c(-c3nc4c(CCC)cn(C)c4c(=O)[nH]3)c2)CC1.

What is the InChIKey of 2-[1-[3-(5-methyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]sulfonylpiperidin-4-yl]ethanimidamide?

The InChIKey is QRGKUWYEFWSESF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N6O4S/c1-4-6-18-16-31(3)24-23(18)29-25(30-26(24)33)20-15-19(7-8-21(20)36-13-5-2)37(34,35)32-11-9-17(10-12-32)14-22(27)28/h7-8,15-17H,4-6,9-14H2,1-3H3,(H3,27,28)(H,29,30,33).

What are the key properties of 2-[1-[3-(5-methyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]sulfonylpiperidin-4-yl]ethanimidamide?

2-[1-[3-(5-methyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]sulfonylpiperidin-4-yl]ethanimidamide has a molecular weight of 528.68 g/mol, XLogP of 3.40, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[3-(5-methyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]sulfonylpiperidin-4-yl]ethanimidamide is sourced from PubChem (CID 154282565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).