4-[4-[3-[5-[4-[[4-[2-[3,5-bis(trifluoromethyl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]pentoxy]propyl]-2-(methylamino)anilino]-N-formylpentanamide;cyclohexanol

C52H67F6N9O4 — CID 177212297

About 4-[4-[3-[5-[4-[[4-[2-[3,5-bis(trifluoromethyl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]pentoxy]propyl]-2-(methylamino)anilino]-N-formylpentanamide;cyclohexanol

4-[4-[3-[5-[4-[[4-[2-[3,5-bis(trifluoromethyl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]pentoxy]propyl]-2-(methylamino)anilino]-N-formylpentanamide;cyclohexanol (PubChem CID 177212297) has the molecular formula C52H67F6N9O4 and a molecular weight of 996.15 g/mol. Its IUPAC name is 4-[4-[3-[5-[4-[[4-[2-[3,5-bis(trifluoromethyl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]pentoxy]propyl]-2-(methylamino)anilino]-N-formylpentanamide;cyclohexanol.

Molecular Properties

• Compound Name: 4-[4-[3-[5-[4-[[4-[2-[3,5-bis(trifluoromethyl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]pentoxy]propyl]-2-(methylamino)anilino]-N-formylpentanamide;cyclohexanol
• PubChem CID: 177212297
• Molecular Formula: C52H67F6N9O4
• Molecular Weight: 996.15 g/mol
• Exact Mass: 995.52
• IUPAC Name: 4-[4-[3-[5-[4-[[4-[2-[3,5-bis(trifluoromethyl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]pentoxy]propyl]-2-(methylamino)anilino]-N-formylpentanamide;cyclohexanol
• SMILES: CNc1cc(CCCOCCCCCN2CCN(Cc3ccc(-c4c[nH]c5nc(Nc6cc(C(F)(F)F)cc(C(F)(F)F)c6)ncc45)cc3)CC2)ccc1NC(C)CCC(=O)NC=O.OC1CCCCC1
• InChI: InChI=1S/C46H55F6N9O3.C6H12O/c1-31(8-15-42(63)56-30-62)57-40-14-11-32(23-41(40)53-2)7-6-22-64-21-5-3-4-16-60-17-19-61(20-18-60)29-33-9-12-34(13-10-33)38-27-54-43-39(38)28-55-44(59-43)58-37-25-35(45(47,48)49)24-36(26-37)46(50,51)52;7-6-4-2-1-3-5-6/h9-14,23-28,30-31,53,57H,3-8,15-22,29H2,1-2H3,(H,56,62,63)(H2,54,55,58,59);6-7H,1-5H2
• InChIKey: NANRKVLWGNHXMB-UHFFFAOYSA-N
• XLogP: 10.55
• TPSA: 159.77 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 22
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	996.15
LogP ≤ 5	10.55
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[5-[4-[[4-[2-[3,5-bis(trifluoromethyl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]pentoxy]propyl]-2-(methylamino)anilino]-N-formylpentanamide;cyclohexanol?

The IUPAC name of 4-[4-[3-[5-[4-[[4-[2-[3,5-bis(trifluoromethyl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]pentoxy]propyl]-2-(methylamino)anilino]-N-formylpentanamide;cyclohexanol (CID 177212297) is 4-[4-[3-[5-[4-[[4-[2-[3,5-bis(trifluoromethyl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]pentoxy]propyl]-2-(methylamino)anilino]-N-formylpentanamide;cyclohexanol.

What is the SMILES notation for 4-[4-[3-[5-[4-[[4-[2-[3,5-bis(trifluoromethyl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]pentoxy]propyl]-2-(methylamino)anilino]-N-formylpentanamide;cyclohexanol?

The canonical SMILES for 4-[4-[3-[5-[4-[[4-[2-[3,5-bis(trifluoromethyl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]pentoxy]propyl]-2-(methylamino)anilino]-N-formylpentanamide;cyclohexanol is CNc1cc(CCCOCCCCCN2CCN(Cc3ccc(-c4c[nH]c5nc(Nc6cc(C(F)(F)F)cc(C(F)(F)F)c6)ncc45)cc3)CC2)ccc1NC(C)CCC(=O)NC=O.OC1CCCCC1.

What is the InChIKey of 4-[4-[3-[5-[4-[[4-[2-[3,5-bis(trifluoromethyl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]pentoxy]propyl]-2-(methylamino)anilino]-N-formylpentanamide;cyclohexanol?

The InChIKey is NANRKVLWGNHXMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H55F6N9O3.C6H12O/c1-31(8-15-42(63)56-30-62)57-40-14-11-32(23-41(40)53-2)7-6-22-64-21-5-3-4-16-60-17-19-61(20-18-60)29-33-9-12-34(13-10-33)38-27-54-43-39(38)28-55-44(59-43)58-37-25-35(45(47,48)49)24-36(26-37)46(50,51)52;7-6-4-2-1-3-5-6/h9-14,23-28,30-31,53,57H,3-8,15-22,29H2,1-2H3,(H,56,62,63)(H2,54,55,58,59);6-7H,1-5H2.

What are the key properties of 4-[4-[3-[5-[4-[[4-[2-[3,5-bis(trifluoromethyl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]pentoxy]propyl]-2-(methylamino)anilino]-N-formylpentanamide;cyclohexanol?

4-[4-[3-[5-[4-[[4-[2-[3,5-bis(trifluoromethyl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]pentoxy]propyl]-2-(methylamino)anilino]-N-formylpentanamide;cyclohexanol has a molecular weight of 996.15 g/mol, XLogP of 10.55, 22 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[3-[5-[4-[[4-[2-[3,5-bis(trifluoromethyl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]pentoxy]propyl]-2-(methylamino)anilino]-N-formylpentanamide;cyclohexanol is sourced from PubChem (CID 177212297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).