4-[4-[4-(4-ethoxy-3-fluorophenyl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-6-(6-methoxy-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidine

C30H32FN7O2 — CID 118413833

About 4-[4-[4-(4-ethoxy-3-fluorophenyl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-6-(6-methoxy-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidine

4-[4-[4-(4-ethoxy-3-fluorophenyl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-6-(6-methoxy-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidine (PubChem CID 118413833) has the molecular formula C30H32FN7O2 and a molecular weight of 541.63 g/mol. Its IUPAC name is 4-[4-[4-(4-ethoxy-3-fluorophenyl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-6-(6-methoxy-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidine.

Molecular Properties

• Compound Name: 4-[4-[4-(4-ethoxy-3-fluorophenyl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-6-(6-methoxy-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidine
• PubChem CID: 118413833
• Molecular Formula: C30H32FN7O2
• Molecular Weight: 541.63 g/mol
• Exact Mass: 541.26
• IUPAC Name: 4-[4-[4-(4-ethoxy-3-fluorophenyl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-6-(6-methoxy-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidine
• SMILES: CCOc1ccc(-c2nc(C3(C)CCN(c4ncnc5[nH]c(-c6ccc(OC)nc6)cc45)CC3)[nH]c2C)cc1F
• InChI: InChI=1S/C30H32FN7O2/c1-5-40-24-8-6-19(14-22(24)31)26-18(2)35-29(37-26)30(3)10-12-38(13-11-30)28-21-15-23(36-27(21)33-17-34-28)20-7-9-25(39-4)32-16-20/h6-9,14-17H,5,10-13H2,1-4H3,(H,35,37)(H,33,34,36)
• InChIKey: ZHWOXOMJXKXPMA-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 104.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.63
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(4-ethoxy-3-fluorophenyl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-6-(6-methoxy-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidine?

The IUPAC name of 4-[4-[4-(4-ethoxy-3-fluorophenyl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-6-(6-methoxy-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidine (CID 118413833) is 4-[4-[4-(4-ethoxy-3-fluorophenyl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-6-(6-methoxy-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidine.

What is the SMILES notation for 4-[4-[4-(4-ethoxy-3-fluorophenyl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-6-(6-methoxy-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidine?

The canonical SMILES for 4-[4-[4-(4-ethoxy-3-fluorophenyl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-6-(6-methoxy-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidine is CCOc1ccc(-c2nc(C3(C)CCN(c4ncnc5[nH]c(-c6ccc(OC)nc6)cc45)CC3)[nH]c2C)cc1F.

What is the InChIKey of 4-[4-[4-(4-ethoxy-3-fluorophenyl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-6-(6-methoxy-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidine?

The InChIKey is ZHWOXOMJXKXPMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32FN7O2/c1-5-40-24-8-6-19(14-22(24)31)26-18(2)35-29(37-26)30(3)10-12-38(13-11-30)28-21-15-23(36-27(21)33-17-34-28)20-7-9-25(39-4)32-16-20/h6-9,14-17H,5,10-13H2,1-4H3,(H,35,37)(H,33,34,36).

What are the key properties of 4-[4-[4-(4-ethoxy-3-fluorophenyl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-6-(6-methoxy-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidine?

4-[4-[4-(4-ethoxy-3-fluorophenyl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-6-(6-methoxy-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidine has a molecular weight of 541.63 g/mol, XLogP of 5.82, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-(4-ethoxy-3-fluorophenyl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-6-(6-methoxy-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 118413833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).