4-[3-chloro-4-[1-(2,5-dimethylpyrazole-3-carbonyl)piperidin-4-yl]oxyanilino]-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxylic acid

C26H28ClN7O4 — CID 69175179

About 4-[3-chloro-4-[1-(2,5-dimethylpyrazole-3-carbonyl)piperidin-4-yl]oxyanilino]-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxylic acid

4-[3-chloro-4-[1-(2,5-dimethylpyrazole-3-carbonyl)piperidin-4-yl]oxyanilino]-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxylic acid (PubChem CID 69175179) has the molecular formula C26H28ClN7O4 and a molecular weight of 538.01 g/mol. Its IUPAC name is 4-[3-chloro-4-[1-(2,5-dimethylpyrazole-3-carbonyl)piperidin-4-yl]oxyanilino]-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxylic acid.

Molecular Properties

• Compound Name: 4-[3-chloro-4-[1-(2,5-dimethylpyrazole-3-carbonyl)piperidin-4-yl]oxyanilino]-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxylic acid
• PubChem CID: 69175179
• Molecular Formula: C26H28ClN7O4
• Molecular Weight: 538.01 g/mol
• Exact Mass: 537.19
• IUPAC Name: 4-[3-chloro-4-[1-(2,5-dimethylpyrazole-3-carbonyl)piperidin-4-yl]oxyanilino]-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxylic acid
• SMILES: Cc1cc(C(=O)N2CCC(Oc3ccc(Nc4ncnc5c4C=C(C(=O)O)CCN5)cc3Cl)CC2)n(C)n1
• InChI: InChI=1S/C26H28ClN7O4/c1-15-11-21(33(2)32-15)25(35)34-9-6-18(7-10-34)38-22-4-3-17(13-20(22)27)31-24-19-12-16(26(36)37)5-8-28-23(19)29-14-30-24/h3-4,11-14,18H,5-10H2,1-2H3,(H,36,37)(H2,28,29,30,31)
• InChIKey: KYUJYTGFNANOGQ-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 134.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.01
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-4-[1-(2,5-dimethylpyrazole-3-carbonyl)piperidin-4-yl]oxyanilino]-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxylic acid?

The IUPAC name of 4-[3-chloro-4-[1-(2,5-dimethylpyrazole-3-carbonyl)piperidin-4-yl]oxyanilino]-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxylic acid (CID 69175179) is 4-[3-chloro-4-[1-(2,5-dimethylpyrazole-3-carbonyl)piperidin-4-yl]oxyanilino]-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxylic acid.

What is the SMILES notation for 4-[3-chloro-4-[1-(2,5-dimethylpyrazole-3-carbonyl)piperidin-4-yl]oxyanilino]-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxylic acid?

The canonical SMILES for 4-[3-chloro-4-[1-(2,5-dimethylpyrazole-3-carbonyl)piperidin-4-yl]oxyanilino]-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxylic acid is Cc1cc(C(=O)N2CCC(Oc3ccc(Nc4ncnc5c4C=C(C(=O)O)CCN5)cc3Cl)CC2)n(C)n1.

What is the InChIKey of 4-[3-chloro-4-[1-(2,5-dimethylpyrazole-3-carbonyl)piperidin-4-yl]oxyanilino]-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxylic acid?

The InChIKey is KYUJYTGFNANOGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN7O4/c1-15-11-21(33(2)32-15)25(35)34-9-6-18(7-10-34)38-22-4-3-17(13-20(22)27)31-24-19-12-16(26(36)37)5-8-28-23(19)29-14-30-24/h3-4,11-14,18H,5-10H2,1-2H3,(H,36,37)(H2,28,29,30,31).

What are the key properties of 4-[3-chloro-4-[1-(2,5-dimethylpyrazole-3-carbonyl)piperidin-4-yl]oxyanilino]-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxylic acid?

4-[3-chloro-4-[1-(2,5-dimethylpyrazole-3-carbonyl)piperidin-4-yl]oxyanilino]-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxylic acid has a molecular weight of 538.01 g/mol, XLogP of 3.88, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-chloro-4-[1-(2,5-dimethylpyrazole-3-carbonyl)piperidin-4-yl]oxyanilino]-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxylic acid is sourced from PubChem (CID 69175179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).