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

C29H29FN6O2 — CID 118413943

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

4-[4-[4-(3,4-dimethoxyphenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidine (PubChem CID 118413943) has the molecular formula C29H29FN6O2 and a molecular weight of 512.59 g/mol. Its IUPAC name is 4-[4-[4-(3,4-dimethoxyphenyl)-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-(3,4-dimethoxyphenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidine
• PubChem CID: 118413943
• Molecular Formula: C29H29FN6O2
• Molecular Weight: 512.59 g/mol
• Exact Mass: 512.23
• IUPAC Name: 4-[4-[4-(3,4-dimethoxyphenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidine
• SMILES: COc1ccc(-c2nc(C3CCN(c4ncnc5[nH]c(-c6ccc(F)cc6)cc45)CC3)[nH]c2C)cc1OC
• InChI: InChI=1S/C29H29FN6O2/c1-17-26(20-6-9-24(37-2)25(14-20)38-3)35-27(33-17)19-10-12-36(13-11-19)29-22-15-23(34-28(22)31-16-32-29)18-4-7-21(30)8-5-18/h4-9,14-16,19H,10-13H2,1-3H3,(H,33,35)(H,31,32,34)
• InChIKey: OVKSDMNPLLHXQI-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 91.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.59
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(3,4-dimethoxyphenyl)-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-(3,4-dimethoxyphenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidine (CID 118413943) is 4-[4-[4-(3,4-dimethoxyphenyl)-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-(3,4-dimethoxyphenyl)-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-(3,4-dimethoxyphenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidine is COc1ccc(-c2nc(C3CCN(c4ncnc5[nH]c(-c6ccc(F)cc6)cc45)CC3)[nH]c2C)cc1OC.

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

The InChIKey is OVKSDMNPLLHXQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN6O2/c1-17-26(20-6-9-24(37-2)25(14-20)38-3)35-27(33-17)19-10-12-36(13-11-19)29-22-15-23(34-28(22)31-16-32-29)18-4-7-21(30)8-5-18/h4-9,14-16,19H,10-13H2,1-3H3,(H,33,35)(H,31,32,34).

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

4-[4-[4-(3,4-dimethoxyphenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidine has a molecular weight of 512.59 g/mol, XLogP of 5.86, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-(3,4-dimethoxyphenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 118413943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).