1-[6-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]-2-prop-2-enyl-6-(4-thiomorpholin-4-ylanilino)pyrazolo[3,4-d]pyrimidin-3-one

C29H34N8O2S — CID 172629024

About 1-[6-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]-2-prop-2-enyl-6-(4-thiomorpholin-4-ylanilino)pyrazolo[3,4-d]pyrimidin-3-one

1-[6-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]-2-prop-2-enyl-6-(4-thiomorpholin-4-ylanilino)pyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 172629024) has the molecular formula C29H34N8O2S and a molecular weight of 558.71 g/mol. Its IUPAC name is 1-[6-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]-2-prop-2-enyl-6-(4-thiomorpholin-4-ylanilino)pyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

• Compound Name: 1-[6-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]-2-prop-2-enyl-6-(4-thiomorpholin-4-ylanilino)pyrazolo[3,4-d]pyrimidin-3-one
• PubChem CID: 172629024
• Molecular Formula: C29H34N8O2S
• Molecular Weight: 558.71 g/mol
• Exact Mass: 558.25
• IUPAC Name: 1-[6-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]-2-prop-2-enyl-6-(4-thiomorpholin-4-ylanilino)pyrazolo[3,4-d]pyrimidin-3-one
• SMILES: C=CCn1c(=O)c2cnc(Nc3ccc(N4CCSCC4)cc3)nc2n1-c1cccc(OC2CCN(C)CC2)n1
• InChI: InChI=1S/C29H34N8O2S/c1-3-13-36-28(38)24-20-30-29(31-21-7-9-22(10-8-21)35-16-18-40-19-17-35)33-27(24)37(36)25-5-4-6-26(32-25)39-23-11-14-34(2)15-12-23/h3-10,20,23H,1,11-19H2,2H3,(H,30,31,33)
• InChIKey: OJGFEZMBBHDXAI-UHFFFAOYSA-N
• XLogP: 3.93
• TPSA: 93.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.71
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[6-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]-2-prop-2-enyl-6-(4-thiomorpholin-4-ylanilino)pyrazolo[3,4-d]pyrimidin-3-one?

The IUPAC name of 1-[6-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]-2-prop-2-enyl-6-(4-thiomorpholin-4-ylanilino)pyrazolo[3,4-d]pyrimidin-3-one (CID 172629024) is 1-[6-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]-2-prop-2-enyl-6-(4-thiomorpholin-4-ylanilino)pyrazolo[3,4-d]pyrimidin-3-one.

What is the SMILES notation for 1-[6-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]-2-prop-2-enyl-6-(4-thiomorpholin-4-ylanilino)pyrazolo[3,4-d]pyrimidin-3-one?

The canonical SMILES for 1-[6-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]-2-prop-2-enyl-6-(4-thiomorpholin-4-ylanilino)pyrazolo[3,4-d]pyrimidin-3-one is C=CCn1c(=O)c2cnc(Nc3ccc(N4CCSCC4)cc3)nc2n1-c1cccc(OC2CCN(C)CC2)n1.

What is the InChIKey of 1-[6-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]-2-prop-2-enyl-6-(4-thiomorpholin-4-ylanilino)pyrazolo[3,4-d]pyrimidin-3-one?

The InChIKey is OJGFEZMBBHDXAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N8O2S/c1-3-13-36-28(38)24-20-30-29(31-21-7-9-22(10-8-21)35-16-18-40-19-17-35)33-27(24)37(36)25-5-4-6-26(32-25)39-23-11-14-34(2)15-12-23/h3-10,20,23H,1,11-19H2,2H3,(H,30,31,33).

What are the key properties of 1-[6-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]-2-prop-2-enyl-6-(4-thiomorpholin-4-ylanilino)pyrazolo[3,4-d]pyrimidin-3-one?

1-[6-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]-2-prop-2-enyl-6-(4-thiomorpholin-4-ylanilino)pyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 558.71 g/mol, XLogP of 3.93, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]-2-prop-2-enyl-6-(4-thiomorpholin-4-ylanilino)pyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 172629024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).