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

C29H29FN6O — CID 118413825

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

6-(4-fluorophenyl)-4-[4-[4-(4-methoxy-3-methylphenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine (PubChem CID 118413825) has the molecular formula C29H29FN6O and a molecular weight of 496.59 g/mol. Its IUPAC name is 6-(4-fluorophenyl)-4-[4-[4-(4-methoxy-3-methylphenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine.

Molecular Properties

• Compound Name: 6-(4-fluorophenyl)-4-[4-[4-(4-methoxy-3-methylphenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
• PubChem CID: 118413825
• Molecular Formula: C29H29FN6O
• Molecular Weight: 496.59 g/mol
• Exact Mass: 496.24
• IUPAC Name: 6-(4-fluorophenyl)-4-[4-[4-(4-methoxy-3-methylphenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
• SMILES: COc1ccc(-c2nc(C3CCN(c4ncnc5[nH]c(-c6ccc(F)cc6)cc45)CC3)[nH]c2C)cc1C
• InChI: InChI=1S/C29H29FN6O/c1-17-14-21(6-9-25(17)37-3)26-18(2)33-27(35-26)20-10-12-36(13-11-20)29-23-15-24(34-28(23)31-16-32-29)19-4-7-22(30)8-5-19/h4-9,14-16,20H,10-13H2,1-3H3,(H,33,35)(H,31,32,34)
• InChIKey: AKRNEGNJJXZGNK-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 82.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.59
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 6-(4-fluorophenyl)-4-[4-[4-(4-methoxy-3-methylphenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine (CID 118413825) is 6-(4-fluorophenyl)-4-[4-[4-(4-methoxy-3-methylphenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine.

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

The canonical SMILES for 6-(4-fluorophenyl)-4-[4-[4-(4-methoxy-3-methylphenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine is COc1ccc(-c2nc(C3CCN(c4ncnc5[nH]c(-c6ccc(F)cc6)cc45)CC3)[nH]c2C)cc1C.

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

The InChIKey is AKRNEGNJJXZGNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN6O/c1-17-14-21(6-9-25(17)37-3)26-18(2)33-27(35-26)20-10-12-36(13-11-20)29-23-15-24(34-28(23)31-16-32-29)19-4-7-22(30)8-5-19/h4-9,14-16,20H,10-13H2,1-3H3,(H,33,35)(H,31,32,34).

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

6-(4-fluorophenyl)-4-[4-[4-(4-methoxy-3-methylphenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine has a molecular weight of 496.59 g/mol, XLogP of 6.16, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-fluorophenyl)-4-[4-[4-(4-methoxy-3-methylphenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 118413825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).