4-[3-chloro-4-[1-(cyclopentanecarbonyl)piperidin-4-yl]oxyanilino]-N-(3-hydroxypropyl)-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide;2,2,2-trifluoroacetic acid

C31H38ClF3N6O6 — CID 68670017

About 4-[3-chloro-4-[1-(cyclopentanecarbonyl)piperidin-4-yl]oxyanilino]-N-(3-hydroxypropyl)-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide;2,2,2-trifluoroacetic acid

4-[3-chloro-4-[1-(cyclopentanecarbonyl)piperidin-4-yl]oxyanilino]-N-(3-hydroxypropyl)-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 68670017) has the molecular formula C31H38ClF3N6O6 and a molecular weight of 683.13 g/mol. Its IUPAC name is 4-[3-chloro-4-[1-(cyclopentanecarbonyl)piperidin-4-yl]oxyanilino]-N-(3-hydroxypropyl)-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 4-[3-chloro-4-[1-(cyclopentanecarbonyl)piperidin-4-yl]oxyanilino]-N-(3-hydroxypropyl)-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 68670017
• Molecular Formula: C31H38ClF3N6O6
• Molecular Weight: 683.13 g/mol
• Exact Mass: 682.25
• IUPAC Name: 4-[3-chloro-4-[1-(cyclopentanecarbonyl)piperidin-4-yl]oxyanilino]-N-(3-hydroxypropyl)-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: O=C(NCCCO)C1=Cc2c(ncnc2Nc2ccc(OC3CCN(C(=O)C4CCCC4)CC3)c(Cl)c2)NCC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C29H37ClN6O4.C2HF3O2/c30-24-17-21(6-7-25(24)40-22-9-13-36(14-10-22)29(39)19-4-1-2-5-19)35-27-23-16-20(28(38)32-11-3-15-37)8-12-31-26(23)33-18-34-27;3-2(4,5)1(6)7/h6-7,16-19,22,37H,1-5,8-15H2,(H,32,38)(H2,31,33,34,35);(H,6,7)
• InChIKey: CMBQDVWBDFJAGQ-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 166.01 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	683.13
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-4-[1-(cyclopentanecarbonyl)piperidin-4-yl]oxyanilino]-N-(3-hydroxypropyl)-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 4-[3-chloro-4-[1-(cyclopentanecarbonyl)piperidin-4-yl]oxyanilino]-N-(3-hydroxypropyl)-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide;2,2,2-trifluoroacetic acid (CID 68670017) is 4-[3-chloro-4-[1-(cyclopentanecarbonyl)piperidin-4-yl]oxyanilino]-N-(3-hydroxypropyl)-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 4-[3-chloro-4-[1-(cyclopentanecarbonyl)piperidin-4-yl]oxyanilino]-N-(3-hydroxypropyl)-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 4-[3-chloro-4-[1-(cyclopentanecarbonyl)piperidin-4-yl]oxyanilino]-N-(3-hydroxypropyl)-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide;2,2,2-trifluoroacetic acid is O=C(NCCCO)C1=Cc2c(ncnc2Nc2ccc(OC3CCN(C(=O)C4CCCC4)CC3)c(Cl)c2)NCC1.O=C(O)C(F)(F)F.

What is the InChIKey of 4-[3-chloro-4-[1-(cyclopentanecarbonyl)piperidin-4-yl]oxyanilino]-N-(3-hydroxypropyl)-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is CMBQDVWBDFJAGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37ClN6O4.C2HF3O2/c30-24-17-21(6-7-25(24)40-22-9-13-36(14-10-22)29(39)19-4-1-2-5-19)35-27-23-16-20(28(38)32-11-3-15-37)8-12-31-26(23)33-18-34-27;3-2(4,5)1(6)7/h6-7,16-19,22,37H,1-5,8-15H2,(H,32,38)(H2,31,33,34,35);(H,6,7).

What are the key properties of 4-[3-chloro-4-[1-(cyclopentanecarbonyl)piperidin-4-yl]oxyanilino]-N-(3-hydroxypropyl)-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide;2,2,2-trifluoroacetic acid?

4-[3-chloro-4-[1-(cyclopentanecarbonyl)piperidin-4-yl]oxyanilino]-N-(3-hydroxypropyl)-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 683.13 g/mol, XLogP of 4.76, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-chloro-4-[1-(cyclopentanecarbonyl)piperidin-4-yl]oxyanilino]-N-(3-hydroxypropyl)-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68670017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).