3-[(4-amino-1H-pyrazolo[3,4-d]pyrimidin-6-yl)sulfanyl]-6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyloxane-2,4-dione

C25H28ClN5O5S — CID 10076119

About 3-[(4-amino-1H-pyrazolo[3,4-d]pyrimidin-6-yl)sulfanyl]-6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyloxane-2,4-dione

3-[(4-amino-1H-pyrazolo[3,4-d]pyrimidin-6-yl)sulfanyl]-6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyloxane-2,4-dione (PubChem CID 10076119) has the molecular formula C25H28ClN5O5S and a molecular weight of 546.05 g/mol. Its IUPAC name is 3-[(4-amino-1H-pyrazolo[3,4-d]pyrimidin-6-yl)sulfanyl]-6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyloxane-2,4-dione.

Molecular Properties

• Compound Name: 3-[(4-amino-1H-pyrazolo[3,4-d]pyrimidin-6-yl)sulfanyl]-6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyloxane-2,4-dione
• PubChem CID: 10076119
• Molecular Formula: C25H28ClN5O5S
• Molecular Weight: 546.05 g/mol
• Exact Mass: 545.15
• IUPAC Name: 3-[(4-amino-1H-pyrazolo[3,4-d]pyrimidin-6-yl)sulfanyl]-6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyloxane-2,4-dione
• SMILES: COc1cc(OC)c(CCC2(C3CCCC3)CC(=O)C(Sc3nc(N)c4cn[nH]c4n3)C(=O)O2)cc1Cl
• InChI: InChI=1S/C25H28ClN5O5S/c1-34-18-10-19(35-2)16(26)9-13(18)7-8-25(14-5-3-4-6-14)11-17(32)20(23(33)36-25)37-24-29-21(27)15-12-28-31-22(15)30-24/h9-10,12,14,20H,3-8,11H2,1-2H3,(H3,27,28,29,30,31)
• InChIKey: SBAUCNIOTGCAFD-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 142.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.05
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(4-amino-1H-pyrazolo[3,4-d]pyrimidin-6-yl)sulfanyl]-6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyloxane-2,4-dione?

The IUPAC name of 3-[(4-amino-1H-pyrazolo[3,4-d]pyrimidin-6-yl)sulfanyl]-6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyloxane-2,4-dione (CID 10076119) is 3-[(4-amino-1H-pyrazolo[3,4-d]pyrimidin-6-yl)sulfanyl]-6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyloxane-2,4-dione.

What is the SMILES notation for 3-[(4-amino-1H-pyrazolo[3,4-d]pyrimidin-6-yl)sulfanyl]-6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyloxane-2,4-dione?

The canonical SMILES for 3-[(4-amino-1H-pyrazolo[3,4-d]pyrimidin-6-yl)sulfanyl]-6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyloxane-2,4-dione is COc1cc(OC)c(CCC2(C3CCCC3)CC(=O)C(Sc3nc(N)c4cn[nH]c4n3)C(=O)O2)cc1Cl.

What is the InChIKey of 3-[(4-amino-1H-pyrazolo[3,4-d]pyrimidin-6-yl)sulfanyl]-6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyloxane-2,4-dione?

The InChIKey is SBAUCNIOTGCAFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN5O5S/c1-34-18-10-19(35-2)16(26)9-13(18)7-8-25(14-5-3-4-6-14)11-17(32)20(23(33)36-25)37-24-29-21(27)15-12-28-31-22(15)30-24/h9-10,12,14,20H,3-8,11H2,1-2H3,(H3,27,28,29,30,31).

What are the key properties of 3-[(4-amino-1H-pyrazolo[3,4-d]pyrimidin-6-yl)sulfanyl]-6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyloxane-2,4-dione?

3-[(4-amino-1H-pyrazolo[3,4-d]pyrimidin-6-yl)sulfanyl]-6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyloxane-2,4-dione has a molecular weight of 546.05 g/mol, XLogP of 4.14, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-amino-1H-pyrazolo[3,4-d]pyrimidin-6-yl)sulfanyl]-6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyloxane-2,4-dione is sourced from PubChem (CID 10076119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).