1-[4-[4-[[5-(furan-3-yl)-1H-pyrazolo[4,5-d]pyrimidin-7-yl]amino]phenyl]piperazin-1-yl]ethanone

C21H21N7O2 — CID 90104280

About 1-[4-[4-[[5-(furan-3-yl)-1H-pyrazolo[4,5-d]pyrimidin-7-yl]amino]phenyl]piperazin-1-yl]ethanone

1-[4-[4-[[5-(furan-3-yl)-1H-pyrazolo[4,5-d]pyrimidin-7-yl]amino]phenyl]piperazin-1-yl]ethanone (PubChem CID 90104280) has the molecular formula C21H21N7O2 and a molecular weight of 403.45 g/mol. Its IUPAC name is 1-[4-[4-[[5-(furan-3-yl)-1H-pyrazolo[4,5-d]pyrimidin-7-yl]amino]phenyl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[4-[[5-(furan-3-yl)-1H-pyrazolo[4,5-d]pyrimidin-7-yl]amino]phenyl]piperazin-1-yl]ethanone
• PubChem CID: 90104280
• Molecular Formula: C21H21N7O2
• Molecular Weight: 403.45 g/mol
• Exact Mass: 403.18
• IUPAC Name: 1-[4-[4-[[5-(furan-3-yl)-1H-pyrazolo[4,5-d]pyrimidin-7-yl]amino]phenyl]piperazin-1-yl]ethanone
• SMILES: CC(=O)N1CCN(c2ccc(Nc3nc(-c4ccoc4)nc4cn[nH]c34)cc2)CC1
• InChI: InChI=1S/C21H21N7O2/c1-14(29)27-7-9-28(10-8-27)17-4-2-16(3-5-17)23-21-19-18(12-22-26-19)24-20(25-21)15-6-11-30-13-15/h2-6,11-13H,7-10H2,1H3,(H,22,26)(H,23,24,25)
• InChIKey: GCZLRDWAQDPQLK-UHFFFAOYSA-N
• XLogP: 3.03
• TPSA: 103.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	403.45
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[[5-(furan-3-yl)-1H-pyrazolo[4,5-d]pyrimidin-7-yl]amino]phenyl]piperazin-1-yl]ethanone?

The IUPAC name of 1-[4-[4-[[5-(furan-3-yl)-1H-pyrazolo[4,5-d]pyrimidin-7-yl]amino]phenyl]piperazin-1-yl]ethanone (CID 90104280) is 1-[4-[4-[[5-(furan-3-yl)-1H-pyrazolo[4,5-d]pyrimidin-7-yl]amino]phenyl]piperazin-1-yl]ethanone.

What is the SMILES notation for 1-[4-[4-[[5-(furan-3-yl)-1H-pyrazolo[4,5-d]pyrimidin-7-yl]amino]phenyl]piperazin-1-yl]ethanone?

The canonical SMILES for 1-[4-[4-[[5-(furan-3-yl)-1H-pyrazolo[4,5-d]pyrimidin-7-yl]amino]phenyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2ccc(Nc3nc(-c4ccoc4)nc4cn[nH]c34)cc2)CC1.

What is the InChIKey of 1-[4-[4-[[5-(furan-3-yl)-1H-pyrazolo[4,5-d]pyrimidin-7-yl]amino]phenyl]piperazin-1-yl]ethanone?

The InChIKey is GCZLRDWAQDPQLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N7O2/c1-14(29)27-7-9-28(10-8-27)17-4-2-16(3-5-17)23-21-19-18(12-22-26-19)24-20(25-21)15-6-11-30-13-15/h2-6,11-13H,7-10H2,1H3,(H,22,26)(H,23,24,25).

What are the key properties of 1-[4-[4-[[5-(furan-3-yl)-1H-pyrazolo[4,5-d]pyrimidin-7-yl]amino]phenyl]piperazin-1-yl]ethanone?

1-[4-[4-[[5-(furan-3-yl)-1H-pyrazolo[4,5-d]pyrimidin-7-yl]amino]phenyl]piperazin-1-yl]ethanone has a molecular weight of 403.45 g/mol, XLogP of 3.03, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[[5-(furan-3-yl)-1H-pyrazolo[4,5-d]pyrimidin-7-yl]amino]phenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 90104280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).