2-(methylamino)butyl 3-[1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperidin-4-yl]propanoate;hydrochloride

C30H45ClN6O6S — CID 142642378

About 2-(methylamino)butyl 3-[1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperidin-4-yl]propanoate;hydrochloride

2-(methylamino)butyl 3-[1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperidin-4-yl]propanoate;hydrochloride (PubChem CID 142642378) has the molecular formula C30H45ClN6O6S and a molecular weight of 653.25 g/mol. Its IUPAC name is 2-(methylamino)butyl 3-[1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperidin-4-yl]propanoate;hydrochloride.

Molecular Properties

• Compound Name: 2-(methylamino)butyl 3-[1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperidin-4-yl]propanoate;hydrochloride
• PubChem CID: 142642378
• Molecular Formula: C30H45ClN6O6S
• Molecular Weight: 653.25 g/mol
• Exact Mass: 652.28
• IUPAC Name: 2-(methylamino)butyl 3-[1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperidin-4-yl]propanoate;hydrochloride
• SMILES: CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCC(CCC(=O)OCC(CC)NC)CC4)ccc3OCC)nc12.Cl
• InChI: InChI=1S/C30H44N6O6S.ClH/c1-6-9-24-27-28(35(5)34-24)30(38)33-29(32-27)23-18-22(11-12-25(23)41-8-3)43(39,40)36-16-14-20(15-17-36)10-13-26(37)42-19-21(7-2)31-4;/h11-12,18,20-21,31H,6-10,13-17,19H2,1-5H3,(H,32,33,38);1H
• InChIKey: OYZXKAAXQAQJRK-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 148.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	653.25
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-(methylamino)butyl 3-[1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperidin-4-yl]propanoate;hydrochloride?

The IUPAC name of 2-(methylamino)butyl 3-[1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperidin-4-yl]propanoate;hydrochloride (CID 142642378) is 2-(methylamino)butyl 3-[1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperidin-4-yl]propanoate;hydrochloride.

What is the SMILES notation for 2-(methylamino)butyl 3-[1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperidin-4-yl]propanoate;hydrochloride?

The canonical SMILES for 2-(methylamino)butyl 3-[1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperidin-4-yl]propanoate;hydrochloride is CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCC(CCC(=O)OCC(CC)NC)CC4)ccc3OCC)nc12.Cl.

What is the InChIKey of 2-(methylamino)butyl 3-[1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperidin-4-yl]propanoate;hydrochloride?

The InChIKey is OYZXKAAXQAQJRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44N6O6S.ClH/c1-6-9-24-27-28(35(5)34-24)30(38)33-29(32-27)23-18-22(11-12-25(23)41-8-3)43(39,40)36-16-14-20(15-17-36)10-13-26(37)42-19-21(7-2)31-4;/h11-12,18,20-21,31H,6-10,13-17,19H2,1-5H3,(H,32,33,38);1H.

What are the key properties of 2-(methylamino)butyl 3-[1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperidin-4-yl]propanoate;hydrochloride?

2-(methylamino)butyl 3-[1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperidin-4-yl]propanoate;hydrochloride has a molecular weight of 653.25 g/mol, XLogP of 3.82, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(methylamino)butyl 3-[1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperidin-4-yl]propanoate;hydrochloride is sourced from PubChem (CID 142642378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).