2-(diethylamino)ethyl 3-[1-[3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxyphenyl]sulfonylpiperidin-4-yl]propanoate

C32H48N6O6S — CID 142642417

About 2-(diethylamino)ethyl 3-[1-[3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxyphenyl]sulfonylpiperidin-4-yl]propanoate

2-(diethylamino)ethyl 3-[1-[3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxyphenyl]sulfonylpiperidin-4-yl]propanoate (PubChem CID 142642417) has the molecular formula C32H48N6O6S and a molecular weight of 644.84 g/mol. Its IUPAC name is 2-(diethylamino)ethyl 3-[1-[3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxyphenyl]sulfonylpiperidin-4-yl]propanoate.

Molecular Properties

• Compound Name: 2-(diethylamino)ethyl 3-[1-[3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxyphenyl]sulfonylpiperidin-4-yl]propanoate
• PubChem CID: 142642417
• Molecular Formula: C32H48N6O6S
• Molecular Weight: 644.84 g/mol
• Exact Mass: 644.34
• IUPAC Name: 2-(diethylamino)ethyl 3-[1-[3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxyphenyl]sulfonylpiperidin-4-yl]propanoate
• SMILES: CCCOc1ccc(S(=O)(=O)N2CCC(CCC(=O)OCCN(CC)CC)CC2)cc1-c1nc2c(CCC)nn(C)c2c(=O)[nH]1
• InChI: InChI=1S/C32H48N6O6S/c1-6-10-26-29-30(36(5)35-26)32(40)34-31(33-29)25-22-24(12-13-27(25)43-20-7-2)45(41,42)38-17-15-23(16-18-38)11-14-28(39)44-21-19-37(8-3)9-4/h12-13,22-23H,6-11,14-21H2,1-5H3,(H,33,34,40)
• InChIKey: SAUPJDVMQYNLMX-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 139.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	644.84
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)ethyl 3-[1-[3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxyphenyl]sulfonylpiperidin-4-yl]propanoate?

The IUPAC name of 2-(diethylamino)ethyl 3-[1-[3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxyphenyl]sulfonylpiperidin-4-yl]propanoate (CID 142642417) is 2-(diethylamino)ethyl 3-[1-[3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxyphenyl]sulfonylpiperidin-4-yl]propanoate.

What is the SMILES notation for 2-(diethylamino)ethyl 3-[1-[3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxyphenyl]sulfonylpiperidin-4-yl]propanoate?

The canonical SMILES for 2-(diethylamino)ethyl 3-[1-[3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxyphenyl]sulfonylpiperidin-4-yl]propanoate is CCCOc1ccc(S(=O)(=O)N2CCC(CCC(=O)OCCN(CC)CC)CC2)cc1-c1nc2c(CCC)nn(C)c2c(=O)[nH]1.

What is the InChIKey of 2-(diethylamino)ethyl 3-[1-[3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxyphenyl]sulfonylpiperidin-4-yl]propanoate?

The InChIKey is SAUPJDVMQYNLMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H48N6O6S/c1-6-10-26-29-30(36(5)35-26)32(40)34-31(33-29)25-22-24(12-13-27(25)43-20-7-2)45(41,42)38-17-15-23(16-18-38)11-14-28(39)44-21-19-37(8-3)9-4/h12-13,22-23H,6-11,14-21H2,1-5H3,(H,33,34,40).

What are the key properties of 2-(diethylamino)ethyl 3-[1-[3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxyphenyl]sulfonylpiperidin-4-yl]propanoate?

2-(diethylamino)ethyl 3-[1-[3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxyphenyl]sulfonylpiperidin-4-yl]propanoate has a molecular weight of 644.84 g/mol, XLogP of 4.13, 16 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(diethylamino)ethyl 3-[1-[3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxyphenyl]sulfonylpiperidin-4-yl]propanoate is sourced from PubChem (CID 142642417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).