N-[2-[[1-(3-chlorophenyl)-6-cyclohexyl-3-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]-3-methoxybenzamide

C28H31ClN6O2 — CID 42679153

About N-[2-[[1-(3-chlorophenyl)-6-cyclohexyl-3-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]-3-methoxybenzamide

N-[2-[[1-(3-chlorophenyl)-6-cyclohexyl-3-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]-3-methoxybenzamide (PubChem CID 42679153) has the molecular formula C28H31ClN6O2 and a molecular weight of 519.05 g/mol. Its IUPAC name is N-[2-[[1-(3-chlorophenyl)-6-cyclohexyl-3-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]-3-methoxybenzamide.

Molecular Properties

• Compound Name: N-[2-[[1-(3-chlorophenyl)-6-cyclohexyl-3-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]-3-methoxybenzamide
• PubChem CID: 42679153
• Molecular Formula: C28H31ClN6O2
• Molecular Weight: 519.05 g/mol
• Exact Mass: 518.22
• IUPAC Name: N-[2-[[1-(3-chlorophenyl)-6-cyclohexyl-3-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]-3-methoxybenzamide
• SMILES: COc1cccc(C(=O)NCCNc2nc(C3CCCCC3)nc3c2c(C)nn3-c2cccc(Cl)c2)c1
• InChI: InChI=1S/C28H31ClN6O2/c1-18-24-26(30-14-15-31-28(36)20-10-6-13-23(16-20)37-2)32-25(19-8-4-3-5-9-19)33-27(24)35(34-18)22-12-7-11-21(29)17-22/h6-7,10-13,16-17,19H,3-5,8-9,14-15H2,1-2H3,(H,31,36)(H,30,32,33)
• InChIKey: RABZRWYKEVIKAO-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 93.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.05
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	2
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 N-[2-[[1-(3-chlorophenyl)-6-cyclohexyl-3-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]-3-methoxybenzamide?

The IUPAC name of N-[2-[[1-(3-chlorophenyl)-6-cyclohexyl-3-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]-3-methoxybenzamide (CID 42679153) is N-[2-[[1-(3-chlorophenyl)-6-cyclohexyl-3-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]-3-methoxybenzamide.

What is the SMILES notation for N-[2-[[1-(3-chlorophenyl)-6-cyclohexyl-3-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]-3-methoxybenzamide?

The canonical SMILES for N-[2-[[1-(3-chlorophenyl)-6-cyclohexyl-3-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]-3-methoxybenzamide is COc1cccc(C(=O)NCCNc2nc(C3CCCCC3)nc3c2c(C)nn3-c2cccc(Cl)c2)c1.

What is the InChIKey of N-[2-[[1-(3-chlorophenyl)-6-cyclohexyl-3-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]-3-methoxybenzamide?

The InChIKey is RABZRWYKEVIKAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN6O2/c1-18-24-26(30-14-15-31-28(36)20-10-6-13-23(16-20)37-2)32-25(19-8-4-3-5-9-19)33-27(24)35(34-18)22-12-7-11-21(29)17-22/h6-7,10-13,16-17,19H,3-5,8-9,14-15H2,1-2H3,(H,31,36)(H,30,32,33).

What are the key properties of N-[2-[[1-(3-chlorophenyl)-6-cyclohexyl-3-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]-3-methoxybenzamide?

N-[2-[[1-(3-chlorophenyl)-6-cyclohexyl-3-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]-3-methoxybenzamide has a molecular weight of 519.05 g/mol, XLogP of 5.68, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[1-(3-chlorophenyl)-6-cyclohexyl-3-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]-3-methoxybenzamide is sourced from PubChem (CID 42679153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).