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

C30H31FN6O — CID 118414237

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

4-[4-[4-(4-ethoxy-3-methylphenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidine (PubChem CID 118414237) has the molecular formula C30H31FN6O and a molecular weight of 510.62 g/mol. Its IUPAC name is 4-[4-[4-(4-ethoxy-3-methylphenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidine.

Molecular Properties

• Compound Name: 4-[4-[4-(4-ethoxy-3-methylphenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidine
• PubChem CID: 118414237
• Molecular Formula: C30H31FN6O
• Molecular Weight: 510.62 g/mol
• Exact Mass: 510.25
• IUPAC Name: 4-[4-[4-(4-ethoxy-3-methylphenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidine
• SMILES: CCOc1ccc(-c2nc(C3CCN(c4ncnc5[nH]c(-c6ccc(F)cc6)cc45)CC3)[nH]c2C)cc1C
• InChI: InChI=1S/C30H31FN6O/c1-4-38-26-10-7-22(15-18(26)2)27-19(3)34-28(36-27)21-11-13-37(14-12-21)30-24-16-25(35-29(24)32-17-33-30)20-5-8-23(31)9-6-20/h5-10,15-17,21H,4,11-14H2,1-3H3,(H,34,36)(H,32,33,35)
• InChIKey: BWCIQRJIIZLGNR-UHFFFAOYSA-N
• XLogP: 6.55
• TPSA: 82.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.62
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 4-[4-[4-(4-ethoxy-3-methylphenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidine (CID 118414237) is 4-[4-[4-(4-ethoxy-3-methylphenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidine.

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

The canonical SMILES for 4-[4-[4-(4-ethoxy-3-methylphenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidine is CCOc1ccc(-c2nc(C3CCN(c4ncnc5[nH]c(-c6ccc(F)cc6)cc45)CC3)[nH]c2C)cc1C.

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

The InChIKey is BWCIQRJIIZLGNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31FN6O/c1-4-38-26-10-7-22(15-18(26)2)27-19(3)34-28(36-27)21-11-13-37(14-12-21)30-24-16-25(35-29(24)32-17-33-30)20-5-8-23(31)9-6-20/h5-10,15-17,21H,4,11-14H2,1-3H3,(H,34,36)(H,32,33,35).

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

4-[4-[4-(4-ethoxy-3-methylphenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidine has a molecular weight of 510.62 g/mol, XLogP of 6.55, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-(4-ethoxy-3-methylphenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 118414237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).