(Z)-but-2-enedioic acid;4-fluoro-N-[1-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]benzamide

C25H30FN7O5 — CID 71223051

About (Z)-but-2-enedioic acid;4-fluoro-N-[1-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]benzamide

(Z)-but-2-enedioic acid;4-fluoro-N-[1-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]benzamide (PubChem CID 71223051) has the molecular formula C25H30FN7O5 and a molecular weight of 527.56 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;4-fluoro-N-[1-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]benzamide.

Molecular Properties

• Compound Name: (Z)-but-2-enedioic acid;4-fluoro-N-[1-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]benzamide
• PubChem CID: 71223051
• Molecular Formula: C25H30FN7O5
• Molecular Weight: 527.56 g/mol
• Exact Mass: 527.23
• IUPAC Name: (Z)-but-2-enedioic acid;4-fluoro-N-[1-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]benzamide
• SMILES: CC(C)N1CCN(CCn2ncc3c(NC(=O)c4ccc(F)cc4)ncnc32)CC1.O=C(O)/C=C\C(=O)O
• InChI: InChI=1S/C21H26FN7O.C4H4O4/c1-15(2)28-10-7-27(8-11-28)9-12-29-20-18(13-25-29)19(23-14-24-20)26-21(30)16-3-5-17(22)6-4-16;5-3(6)1-2-4(7)8/h3-6,13-15H,7-12H2,1-2H3,(H,23,24,26,30);1-2H,(H,5,6)(H,7,8)/b;2-1-
• InChIKey: RGMKJTAMMSSZTB-BTJKTKAUSA-N
• XLogP: 1.96
• TPSA: 153.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.56
LogP ≤ 5	1.96
H-Bond Donors ≤ 5	3
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 (Z)-but-2-enedioic acid;4-fluoro-N-[1-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]benzamide?

The IUPAC name of (Z)-but-2-enedioic acid;4-fluoro-N-[1-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]benzamide (CID 71223051) is (Z)-but-2-enedioic acid;4-fluoro-N-[1-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]benzamide.

What is the SMILES notation for (Z)-but-2-enedioic acid;4-fluoro-N-[1-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]benzamide?

The canonical SMILES for (Z)-but-2-enedioic acid;4-fluoro-N-[1-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]benzamide is CC(C)N1CCN(CCn2ncc3c(NC(=O)c4ccc(F)cc4)ncnc32)CC1.O=C(O)/C=C\C(=O)O.

What is the InChIKey of (Z)-but-2-enedioic acid;4-fluoro-N-[1-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]benzamide?

The InChIKey is RGMKJTAMMSSZTB-BTJKTKAUSA-N. The full InChI is InChI=1S/C21H26FN7O.C4H4O4/c1-15(2)28-10-7-27(8-11-28)9-12-29-20-18(13-25-29)19(23-14-24-20)26-21(30)16-3-5-17(22)6-4-16;5-3(6)1-2-4(7)8/h3-6,13-15H,7-12H2,1-2H3,(H,23,24,26,30);1-2H,(H,5,6)(H,7,8)/b;2-1-.

What are the key properties of (Z)-but-2-enedioic acid;4-fluoro-N-[1-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]benzamide?

(Z)-but-2-enedioic acid;4-fluoro-N-[1-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]benzamide has a molecular weight of 527.56 g/mol, XLogP of 1.96, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-but-2-enedioic acid;4-fluoro-N-[1-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]benzamide is sourced from PubChem (CID 71223051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).