1-[4-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-(2-methylphenoxy)butan-1-one

C26H27ClN6O2 — CID 108771366

About 1-[4-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-(2-methylphenoxy)butan-1-one

1-[4-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-(2-methylphenoxy)butan-1-one (PubChem CID 108771366) has the molecular formula C26H27ClN6O2 and a molecular weight of 491.00 g/mol. Its IUPAC name is 1-[4-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-(2-methylphenoxy)butan-1-one.

Molecular Properties

• Compound Name: 1-[4-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-(2-methylphenoxy)butan-1-one
• PubChem CID: 108771366
• Molecular Formula: C26H27ClN6O2
• Molecular Weight: 491.00 g/mol
• Exact Mass: 490.19
• IUPAC Name: 1-[4-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-(2-methylphenoxy)butan-1-one
• SMILES: Cc1ccccc1OCCCC(=O)N1CCN(c2ncnc3c2cnn3-c2cccc(Cl)c2)CC1
• InChI: InChI=1S/C26H27ClN6O2/c1-19-6-2-3-9-23(19)35-15-5-10-24(34)31-11-13-32(14-12-31)25-22-17-30-33(26(22)29-18-28-25)21-8-4-7-20(27)16-21/h2-4,6-9,16-18H,5,10-15H2,1H3
• InChIKey: HFKOAMPAIWDEJK-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 76.38 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.00
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-(2-methylphenoxy)butan-1-one?

The IUPAC name of 1-[4-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-(2-methylphenoxy)butan-1-one (CID 108771366) is 1-[4-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-(2-methylphenoxy)butan-1-one.

What is the SMILES notation for 1-[4-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-(2-methylphenoxy)butan-1-one?

The canonical SMILES for 1-[4-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-(2-methylphenoxy)butan-1-one is Cc1ccccc1OCCCC(=O)N1CCN(c2ncnc3c2cnn3-c2cccc(Cl)c2)CC1.

What is the InChIKey of 1-[4-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-(2-methylphenoxy)butan-1-one?

The InChIKey is HFKOAMPAIWDEJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN6O2/c1-19-6-2-3-9-23(19)35-15-5-10-24(34)31-11-13-32(14-12-31)25-22-17-30-33(26(22)29-18-28-25)21-8-4-7-20(27)16-21/h2-4,6-9,16-18H,5,10-15H2,1H3.

What are the key properties of 1-[4-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-(2-methylphenoxy)butan-1-one?

1-[4-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-(2-methylphenoxy)butan-1-one has a molecular weight of 491.00 g/mol, XLogP of 4.29, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-(2-methylphenoxy)butan-1-one is sourced from PubChem (CID 108771366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).