6-[2-[3-[5-amino-4-cyclopropyl-6-(2-methoxyethylsulfinyl)thieno[2,3-d]pyrimidin-2-yl]pyridin-1-ium-1-yl]cyclobutyl]sulfinyl-4-cyclopropyl-2-pyridin-3-ylthieno[2,3-d]pyrimidin-5-amine

C35H35N8O3S4+ — CID 153009835

About 6-[2-[3-[5-amino-4-cyclopropyl-6-(2-methoxyethylsulfinyl)thieno[2,3-d]pyrimidin-2-yl]pyridin-1-ium-1-yl]cyclobutyl]sulfinyl-4-cyclopropyl-2-pyridin-3-ylthieno[2,3-d]pyrimidin-5-amine

6-[2-[3-[5-amino-4-cyclopropyl-6-(2-methoxyethylsulfinyl)thieno[2,3-d]pyrimidin-2-yl]pyridin-1-ium-1-yl]cyclobutyl]sulfinyl-4-cyclopropyl-2-pyridin-3-ylthieno[2,3-d]pyrimidin-5-amine (PubChem CID 153009835) has the molecular formula C35H35N8O3S4+ and a molecular weight of 743.99 g/mol. Its IUPAC name is 6-[2-[3-[5-amino-4-cyclopropyl-6-(2-methoxyethylsulfinyl)thieno[2,3-d]pyrimidin-2-yl]pyridin-1-ium-1-yl]cyclobutyl]sulfinyl-4-cyclopropyl-2-pyridin-3-ylthieno[2,3-d]pyrimidin-5-amine.

Molecular Properties

• Compound Name: 6-[2-[3-[5-amino-4-cyclopropyl-6-(2-methoxyethylsulfinyl)thieno[2,3-d]pyrimidin-2-yl]pyridin-1-ium-1-yl]cyclobutyl]sulfinyl-4-cyclopropyl-2-pyridin-3-ylthieno[2,3-d]pyrimidin-5-amine
• PubChem CID: 153009835
• Molecular Formula: C35H35N8O3S4+
• Molecular Weight: 743.99 g/mol
• Exact Mass: 743.17
• IUPAC Name: 6-[2-[3-[5-amino-4-cyclopropyl-6-(2-methoxyethylsulfinyl)thieno[2,3-d]pyrimidin-2-yl]pyridin-1-ium-1-yl]cyclobutyl]sulfinyl-4-cyclopropyl-2-pyridin-3-ylthieno[2,3-d]pyrimidin-5-amine
• SMILES: COCCS(=O)c1sc2nc(-c3ccc[n+](C4CCC4S(=O)c4sc5nc(-c6cccnc6)nc(C6CC6)c5c4N)c3)nc(C3CC3)c2c1N
• InChI: InChI=1S/C35H35N8O3S4/c1-46-14-15-49(44)34-26(36)24-28(18-6-7-18)40-31(42-32(24)47-34)21-5-3-13-43(17-21)22-10-11-23(22)50(45)35-27(37)25-29(19-8-9-19)39-30(41-33(25)48-35)20-4-2-12-38-16-20/h2-5,12-13,16-19,22-23H,6-11,14-15,36-37H2,1H3/q+1
• InChIKey: SLYHKOQQASNPPU-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 163.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	743.99
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[2-[3-[5-amino-4-cyclopropyl-6-(2-methoxyethylsulfinyl)thieno[2,3-d]pyrimidin-2-yl]pyridin-1-ium-1-yl]cyclobutyl]sulfinyl-4-cyclopropyl-2-pyridin-3-ylthieno[2,3-d]pyrimidin-5-amine?

The IUPAC name of 6-[2-[3-[5-amino-4-cyclopropyl-6-(2-methoxyethylsulfinyl)thieno[2,3-d]pyrimidin-2-yl]pyridin-1-ium-1-yl]cyclobutyl]sulfinyl-4-cyclopropyl-2-pyridin-3-ylthieno[2,3-d]pyrimidin-5-amine (CID 153009835) is 6-[2-[3-[5-amino-4-cyclopropyl-6-(2-methoxyethylsulfinyl)thieno[2,3-d]pyrimidin-2-yl]pyridin-1-ium-1-yl]cyclobutyl]sulfinyl-4-cyclopropyl-2-pyridin-3-ylthieno[2,3-d]pyrimidin-5-amine.

What is the SMILES notation for 6-[2-[3-[5-amino-4-cyclopropyl-6-(2-methoxyethylsulfinyl)thieno[2,3-d]pyrimidin-2-yl]pyridin-1-ium-1-yl]cyclobutyl]sulfinyl-4-cyclopropyl-2-pyridin-3-ylthieno[2,3-d]pyrimidin-5-amine?

The canonical SMILES for 6-[2-[3-[5-amino-4-cyclopropyl-6-(2-methoxyethylsulfinyl)thieno[2,3-d]pyrimidin-2-yl]pyridin-1-ium-1-yl]cyclobutyl]sulfinyl-4-cyclopropyl-2-pyridin-3-ylthieno[2,3-d]pyrimidin-5-amine is COCCS(=O)c1sc2nc(-c3ccc[n+](C4CCC4S(=O)c4sc5nc(-c6cccnc6)nc(C6CC6)c5c4N)c3)nc(C3CC3)c2c1N.

What is the InChIKey of 6-[2-[3-[5-amino-4-cyclopropyl-6-(2-methoxyethylsulfinyl)thieno[2,3-d]pyrimidin-2-yl]pyridin-1-ium-1-yl]cyclobutyl]sulfinyl-4-cyclopropyl-2-pyridin-3-ylthieno[2,3-d]pyrimidin-5-amine?

The InChIKey is SLYHKOQQASNPPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35N8O3S4/c1-46-14-15-49(44)34-26(36)24-28(18-6-7-18)40-31(42-32(24)47-34)21-5-3-13-43(17-21)22-10-11-23(22)50(45)35-27(37)25-29(19-8-9-19)39-30(41-33(25)48-35)20-4-2-12-38-16-20/h2-5,12-13,16-19,22-23H,6-11,14-15,36-37H2,1H3/q+1.

What are the key properties of 6-[2-[3-[5-amino-4-cyclopropyl-6-(2-methoxyethylsulfinyl)thieno[2,3-d]pyrimidin-2-yl]pyridin-1-ium-1-yl]cyclobutyl]sulfinyl-4-cyclopropyl-2-pyridin-3-ylthieno[2,3-d]pyrimidin-5-amine?

6-[2-[3-[5-amino-4-cyclopropyl-6-(2-methoxyethylsulfinyl)thieno[2,3-d]pyrimidin-2-yl]pyridin-1-ium-1-yl]cyclobutyl]sulfinyl-4-cyclopropyl-2-pyridin-3-ylthieno[2,3-d]pyrimidin-5-amine has a molecular weight of 743.99 g/mol, XLogP of 5.90, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[3-[5-amino-4-cyclopropyl-6-(2-methoxyethylsulfinyl)thieno[2,3-d]pyrimidin-2-yl]pyridin-1-ium-1-yl]cyclobutyl]sulfinyl-4-cyclopropyl-2-pyridin-3-ylthieno[2,3-d]pyrimidin-5-amine is sourced from PubChem (CID 153009835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).