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

C32H46N6O6S — CID 142642359

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

2-pyrrolidin-1-ylethyl 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 142642359) has the molecular formula C32H46N6O6S and a molecular weight of 642.82 g/mol. Its IUPAC name is 2-pyrrolidin-1-ylethyl 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-pyrrolidin-1-ylethyl 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: 142642359
• Molecular Formula: C32H46N6O6S
• Molecular Weight: 642.82 g/mol
• Exact Mass: 642.32
• IUPAC Name: 2-pyrrolidin-1-ylethyl 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)OCCN3CCCC3)CC2)cc1-c1nc2c(CCC)nn(C)c2c(=O)[nH]1
• InChI: InChI=1S/C32H46N6O6S/c1-4-8-26-29-30(36(3)35-26)32(40)34-31(33-29)25-22-24(10-11-27(25)43-20-5-2)45(41,42)38-17-13-23(14-18-38)9-12-28(39)44-21-19-37-15-6-7-16-37/h10-11,22-23H,4-9,12-21H2,1-3H3,(H,33,34,40)
• InChIKey: IJKDXIRSTYHEDN-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 139.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	642.82
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-pyrrolidin-1-ylethyl 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-pyrrolidin-1-ylethyl 3-[1-[3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxyphenyl]sulfonylpiperidin-4-yl]propanoate (CID 142642359) is 2-pyrrolidin-1-ylethyl 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-pyrrolidin-1-ylethyl 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-pyrrolidin-1-ylethyl 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)OCCN3CCCC3)CC2)cc1-c1nc2c(CCC)nn(C)c2c(=O)[nH]1.

What is the InChIKey of 2-pyrrolidin-1-ylethyl 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 IJKDXIRSTYHEDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46N6O6S/c1-4-8-26-29-30(36(3)35-26)32(40)34-31(33-29)25-22-24(10-11-27(25)43-20-5-2)45(41,42)38-17-13-23(14-18-38)9-12-28(39)44-21-19-37-15-6-7-16-37/h10-11,22-23H,4-9,12-21H2,1-3H3,(H,33,34,40).

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

2-pyrrolidin-1-ylethyl 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 642.82 g/mol, XLogP of 3.88, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-pyrrolidin-1-ylethyl 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 142642359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).