3-(1,3-benzodioxol-5-yl)-N-[2-(6-methylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]prop-2-enamide

C22H24N6O3S — CID 73339663

About 3-(1,3-benzodioxol-5-yl)-N-[2-(6-methylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]prop-2-enamide

3-(1,3-benzodioxol-5-yl)-N-[2-(6-methylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]prop-2-enamide (PubChem CID 73339663) has the molecular formula C22H24N6O3S and a molecular weight of 452.54 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-N-[2-(6-methylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]prop-2-enamide.

Molecular Properties

• Compound Name: 3-(1,3-benzodioxol-5-yl)-N-[2-(6-methylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]prop-2-enamide
• PubChem CID: 73339663
• Molecular Formula: C22H24N6O3S
• Molecular Weight: 452.54 g/mol
• Exact Mass: 452.16
• IUPAC Name: 3-(1,3-benzodioxol-5-yl)-N-[2-(6-methylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]prop-2-enamide
• SMILES: CSc1nc(N2CCCC2)c2cnn(CCNC(=O)C=Cc3ccc4c(c3)OCO4)c2n1
• InChI: InChI=1S/C22H24N6O3S/c1-32-22-25-20(27-9-2-3-10-27)16-13-24-28(21(16)26-22)11-8-23-19(29)7-5-15-4-6-17-18(12-15)31-14-30-17/h4-7,12-13H,2-3,8-11,14H2,1H3,(H,23,29)
• InChIKey: QCQSFDHYLYEOEA-UHFFFAOYSA-N
• XLogP: 2.71
• TPSA: 94.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.54
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-[2-(6-methylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]prop-2-enamide?

The IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-[2-(6-methylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]prop-2-enamide (CID 73339663) is 3-(1,3-benzodioxol-5-yl)-N-[2-(6-methylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]prop-2-enamide.

What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-N-[2-(6-methylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]prop-2-enamide?

The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-N-[2-(6-methylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]prop-2-enamide is CSc1nc(N2CCCC2)c2cnn(CCNC(=O)C=Cc3ccc4c(c3)OCO4)c2n1.

What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-N-[2-(6-methylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]prop-2-enamide?

The InChIKey is QCQSFDHYLYEOEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O3S/c1-32-22-25-20(27-9-2-3-10-27)16-13-24-28(21(16)26-22)11-8-23-19(29)7-5-15-4-6-17-18(12-15)31-14-30-17/h4-7,12-13H,2-3,8-11,14H2,1H3,(H,23,29).

What are the key properties of 3-(1,3-benzodioxol-5-yl)-N-[2-(6-methylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]prop-2-enamide?

3-(1,3-benzodioxol-5-yl)-N-[2-(6-methylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]prop-2-enamide has a molecular weight of 452.54 g/mol, XLogP of 2.71, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1,3-benzodioxol-5-yl)-N-[2-(6-methylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]prop-2-enamide is sourced from PubChem (CID 73339663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).