N-[5-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-phenoxyphenyl]prop-2-enamide

C31H36N8O2 — CID 170056794

About N-[5-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-phenoxyphenyl]prop-2-enamide

N-[5-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-phenoxyphenyl]prop-2-enamide (PubChem CID 170056794) has the molecular formula C31H36N8O2 and a molecular weight of 552.68 g/mol. Its IUPAC name is N-[5-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-phenoxyphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-phenoxyphenyl]prop-2-enamide
• PubChem CID: 170056794
• Molecular Formula: C31H36N8O2
• Molecular Weight: 552.68 g/mol
• Exact Mass: 552.30
• IUPAC Name: N-[5-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-phenoxyphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(-c2nn(C3CCC(N4CCN(C)CC4)CC3)c3ncnc(N)c23)ccc1Oc1ccccc1
• InChI: InChI=1S/C31H36N8O2/c1-3-27(40)35-25-19-21(9-14-26(25)41-24-7-5-4-6-8-24)29-28-30(32)33-20-34-31(28)39(36-29)23-12-10-22(11-13-23)38-17-15-37(2)16-18-38/h3-9,14,19-20,22-23H,1,10-13,15-18H2,2H3,(H,35,40)(H2,32,33,34)
• InChIKey: NDZBQBZHLJWUEW-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 114.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.68
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	2
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 N-[5-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-phenoxyphenyl]prop-2-enamide?

The IUPAC name of N-[5-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-phenoxyphenyl]prop-2-enamide (CID 170056794) is N-[5-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-phenoxyphenyl]prop-2-enamide.

What is the SMILES notation for N-[5-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-phenoxyphenyl]prop-2-enamide?

The canonical SMILES for N-[5-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-phenoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(-c2nn(C3CCC(N4CCN(C)CC4)CC3)c3ncnc(N)c23)ccc1Oc1ccccc1.

What is the InChIKey of N-[5-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-phenoxyphenyl]prop-2-enamide?

The InChIKey is NDZBQBZHLJWUEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N8O2/c1-3-27(40)35-25-19-21(9-14-26(25)41-24-7-5-4-6-8-24)29-28-30(32)33-20-34-31(28)39(36-29)23-12-10-22(11-13-23)38-17-15-37(2)16-18-38/h3-9,14,19-20,22-23H,1,10-13,15-18H2,2H3,(H,35,40)(H2,32,33,34).

What are the key properties of N-[5-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-phenoxyphenyl]prop-2-enamide?

N-[5-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-phenoxyphenyl]prop-2-enamide has a molecular weight of 552.68 g/mol, XLogP of 4.72, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-phenoxyphenyl]prop-2-enamide is sourced from PubChem (CID 170056794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).