6-[4-(4-acetylpiperazin-1-yl)anilino]-2-prop-2-enyl-1-(6-pyrimidin-2-yl-2-pyridinyl)pyrazolo[3,4-d]pyrimidin-3-one

C29H28N10O2 — CID 170282953

About 6-[4-(4-acetylpiperazin-1-yl)anilino]-2-prop-2-enyl-1-(6-pyrimidin-2-yl-2-pyridinyl)pyrazolo[3,4-d]pyrimidin-3-one

6-[4-(4-acetylpiperazin-1-yl)anilino]-2-prop-2-enyl-1-(6-pyrimidin-2-yl-2-pyridinyl)pyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 170282953) has the molecular formula C29H28N10O2 and a molecular weight of 548.61 g/mol. Its IUPAC name is 6-[4-(4-acetylpiperazin-1-yl)anilino]-2-prop-2-enyl-1-(6-pyrimidin-2-yl-2-pyridinyl)pyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

• Compound Name: 6-[4-(4-acetylpiperazin-1-yl)anilino]-2-prop-2-enyl-1-(6-pyrimidin-2-yl-2-pyridinyl)pyrazolo[3,4-d]pyrimidin-3-one
• PubChem CID: 170282953
• Molecular Formula: C29H28N10O2
• Molecular Weight: 548.61 g/mol
• Exact Mass: 548.24
• IUPAC Name: 6-[4-(4-acetylpiperazin-1-yl)anilino]-2-prop-2-enyl-1-(6-pyrimidin-2-yl-2-pyridinyl)pyrazolo[3,4-d]pyrimidin-3-one
• SMILES: C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C(C)=O)CC4)cc3)nc2n1-c1cccc(-c2ncccn2)n1
• InChI: InChI=1S/C29H28N10O2/c1-3-14-38-28(41)23-19-32-29(33-21-8-10-22(11-9-21)37-17-15-36(16-18-37)20(2)40)35-27(23)39(38)25-7-4-6-24(34-25)26-30-12-5-13-31-26/h3-13,19H,1,14-18H2,2H3,(H,32,33,35)
• InChIKey: JUBOYKVQNMFBLJ-UHFFFAOYSA-N
• XLogP: 3.03
• TPSA: 126.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.61
LogP ≤ 5	3.03
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 6-[4-(4-acetylpiperazin-1-yl)anilino]-2-prop-2-enyl-1-(6-pyrimidin-2-yl-2-pyridinyl)pyrazolo[3,4-d]pyrimidin-3-one?

The IUPAC name of 6-[4-(4-acetylpiperazin-1-yl)anilino]-2-prop-2-enyl-1-(6-pyrimidin-2-yl-2-pyridinyl)pyrazolo[3,4-d]pyrimidin-3-one (CID 170282953) is 6-[4-(4-acetylpiperazin-1-yl)anilino]-2-prop-2-enyl-1-(6-pyrimidin-2-yl-2-pyridinyl)pyrazolo[3,4-d]pyrimidin-3-one.

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

The canonical SMILES for 6-[4-(4-acetylpiperazin-1-yl)anilino]-2-prop-2-enyl-1-(6-pyrimidin-2-yl-2-pyridinyl)pyrazolo[3,4-d]pyrimidin-3-one is C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C(C)=O)CC4)cc3)nc2n1-c1cccc(-c2ncccn2)n1.

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

The InChIKey is JUBOYKVQNMFBLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N10O2/c1-3-14-38-28(41)23-19-32-29(33-21-8-10-22(11-9-21)37-17-15-36(16-18-37)20(2)40)35-27(23)39(38)25-7-4-6-24(34-25)26-30-12-5-13-31-26/h3-13,19H,1,14-18H2,2H3,(H,32,33,35).

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

6-[4-(4-acetylpiperazin-1-yl)anilino]-2-prop-2-enyl-1-(6-pyrimidin-2-yl-2-pyridinyl)pyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 548.61 g/mol, XLogP of 3.03, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-(4-acetylpiperazin-1-yl)anilino]-2-prop-2-enyl-1-(6-pyrimidin-2-yl-2-pyridinyl)pyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 170282953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).