[1-[4-(4-acetylpiperazin-1-yl)cyclohexyl]-3-(3-nitro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]carbamic acid

C30H32N8O6 — CID 90102116

About [1-[4-(4-acetylpiperazin-1-yl)cyclohexyl]-3-(3-nitro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]carbamic acid

[1-[4-(4-acetylpiperazin-1-yl)cyclohexyl]-3-(3-nitro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]carbamic acid (PubChem CID 90102116) has the molecular formula C30H32N8O6 and a molecular weight of 600.64 g/mol. Its IUPAC name is [1-[4-(4-acetylpiperazin-1-yl)cyclohexyl]-3-(3-nitro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]carbamic acid.

Molecular Properties

• Compound Name: [1-[4-(4-acetylpiperazin-1-yl)cyclohexyl]-3-(3-nitro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]carbamic acid
• PubChem CID: 90102116
• Molecular Formula: C30H32N8O6
• Molecular Weight: 600.64 g/mol
• Exact Mass: 600.24
• IUPAC Name: [1-[4-(4-acetylpiperazin-1-yl)cyclohexyl]-3-(3-nitro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]carbamic acid
• SMILES: CC(=O)N1CCN(C2CCC(n3nc(-c4ccc(Oc5ccccc5)c([N+](=O)[O-])c4)c4c(NC(=O)O)ncnc43)CC2)CC1
• InChI: InChI=1S/C30H32N8O6/c1-19(39)35-13-15-36(16-14-35)21-8-10-22(11-9-21)37-29-26(28(31-18-32-29)33-30(40)41)27(34-37)20-7-12-25(24(17-20)38(42)43)44-23-5-3-2-4-6-23/h2-7,12,17-18,21-22H,8-11,13-16H2,1H3,(H,40,41)(H,31,32,33)
• InChIKey: SNSKKQGTDORXGD-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 168.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.64
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[4-(4-acetylpiperazin-1-yl)cyclohexyl]-3-(3-nitro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]carbamic acid?

The IUPAC name of [1-[4-(4-acetylpiperazin-1-yl)cyclohexyl]-3-(3-nitro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]carbamic acid (CID 90102116) is [1-[4-(4-acetylpiperazin-1-yl)cyclohexyl]-3-(3-nitro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]carbamic acid.

What is the SMILES notation for [1-[4-(4-acetylpiperazin-1-yl)cyclohexyl]-3-(3-nitro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]carbamic acid?

The canonical SMILES for [1-[4-(4-acetylpiperazin-1-yl)cyclohexyl]-3-(3-nitro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]carbamic acid is CC(=O)N1CCN(C2CCC(n3nc(-c4ccc(Oc5ccccc5)c([N+](=O)[O-])c4)c4c(NC(=O)O)ncnc43)CC2)CC1.

What is the InChIKey of [1-[4-(4-acetylpiperazin-1-yl)cyclohexyl]-3-(3-nitro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]carbamic acid?

The InChIKey is SNSKKQGTDORXGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N8O6/c1-19(39)35-13-15-36(16-14-35)21-8-10-22(11-9-21)37-29-26(28(31-18-32-29)33-30(40)41)27(34-37)20-7-12-25(24(17-20)38(42)43)44-23-5-3-2-4-6-23/h2-7,12,17-18,21-22H,8-11,13-16H2,1H3,(H,40,41)(H,31,32,33).

What are the key properties of [1-[4-(4-acetylpiperazin-1-yl)cyclohexyl]-3-(3-nitro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]carbamic acid?

[1-[4-(4-acetylpiperazin-1-yl)cyclohexyl]-3-(3-nitro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]carbamic acid has a molecular weight of 600.64 g/mol, XLogP of 4.93, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[4-(4-acetylpiperazin-1-yl)cyclohexyl]-3-(3-nitro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]carbamic acid is sourced from PubChem (CID 90102116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).