6-[4-(2,4-dimethylpiperazin-1-yl)anilino]-1-(7-hydroxy-7-methyl-2,3,5,6-tetrahydrocyclopenta[b]pyridin-2-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one

C29H36N8O2 — CID 139482983

About 6-[4-(2,4-dimethylpiperazin-1-yl)anilino]-1-(7-hydroxy-7-methyl-2,3,5,6-tetrahydrocyclopenta[b]pyridin-2-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one

6-[4-(2,4-dimethylpiperazin-1-yl)anilino]-1-(7-hydroxy-7-methyl-2,3,5,6-tetrahydrocyclopenta[b]pyridin-2-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 139482983) has the molecular formula C29H36N8O2 and a molecular weight of 528.66 g/mol. Its IUPAC name is 6-[4-(2,4-dimethylpiperazin-1-yl)anilino]-1-(7-hydroxy-7-methyl-2,3,5,6-tetrahydrocyclopenta[b]pyridin-2-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

• Compound Name: 6-[4-(2,4-dimethylpiperazin-1-yl)anilino]-1-(7-hydroxy-7-methyl-2,3,5,6-tetrahydrocyclopenta[b]pyridin-2-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
• PubChem CID: 139482983
• Molecular Formula: C29H36N8O2
• Molecular Weight: 528.66 g/mol
• Exact Mass: 528.30
• IUPAC Name: 6-[4-(2,4-dimethylpiperazin-1-yl)anilino]-1-(7-hydroxy-7-methyl-2,3,5,6-tetrahydrocyclopenta[b]pyridin-2-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
• SMILES: C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4C)cc3)nc2n1C1CC=C2CCC(C)(O)C2=N1
• InChI: InChI=1S/C29H36N8O2/c1-5-14-36-27(38)23-17-30-28(31-21-7-9-22(10-8-21)35-16-15-34(4)18-19(35)2)33-26(23)37(36)24-11-6-20-12-13-29(3,39)25(20)32-24/h5-10,17,19,24,39H,1,11-16,18H2,2-4H3,(H,30,31,33)
• InChIKey: WTIJKLVBVMUQLI-UHFFFAOYSA-N
• XLogP: 3.48
• TPSA: 103.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.66
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[4-(2,4-dimethylpiperazin-1-yl)anilino]-1-(7-hydroxy-7-methyl-2,3,5,6-tetrahydrocyclopenta[b]pyridin-2-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

The IUPAC name of 6-[4-(2,4-dimethylpiperazin-1-yl)anilino]-1-(7-hydroxy-7-methyl-2,3,5,6-tetrahydrocyclopenta[b]pyridin-2-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (CID 139482983) is 6-[4-(2,4-dimethylpiperazin-1-yl)anilino]-1-(7-hydroxy-7-methyl-2,3,5,6-tetrahydrocyclopenta[b]pyridin-2-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one.

What is the SMILES notation for 6-[4-(2,4-dimethylpiperazin-1-yl)anilino]-1-(7-hydroxy-7-methyl-2,3,5,6-tetrahydrocyclopenta[b]pyridin-2-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

The canonical SMILES for 6-[4-(2,4-dimethylpiperazin-1-yl)anilino]-1-(7-hydroxy-7-methyl-2,3,5,6-tetrahydrocyclopenta[b]pyridin-2-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4C)cc3)nc2n1C1CC=C2CCC(C)(O)C2=N1.

What is the InChIKey of 6-[4-(2,4-dimethylpiperazin-1-yl)anilino]-1-(7-hydroxy-7-methyl-2,3,5,6-tetrahydrocyclopenta[b]pyridin-2-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

The InChIKey is WTIJKLVBVMUQLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N8O2/c1-5-14-36-27(38)23-17-30-28(31-21-7-9-22(10-8-21)35-16-15-34(4)18-19(35)2)33-26(23)37(36)24-11-6-20-12-13-29(3,39)25(20)32-24/h5-10,17,19,24,39H,1,11-16,18H2,2-4H3,(H,30,31,33).

What are the key properties of 6-[4-(2,4-dimethylpiperazin-1-yl)anilino]-1-(7-hydroxy-7-methyl-2,3,5,6-tetrahydrocyclopenta[b]pyridin-2-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

6-[4-(2,4-dimethylpiperazin-1-yl)anilino]-1-(7-hydroxy-7-methyl-2,3,5,6-tetrahydrocyclopenta[b]pyridin-2-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 528.66 g/mol, XLogP of 3.48, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-(2,4-dimethylpiperazin-1-yl)anilino]-1-(7-hydroxy-7-methyl-2,3,5,6-tetrahydrocyclopenta[b]pyridin-2-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 139482983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).