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

C31H31N7O — CID 118414203

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

4-[4-[4-[4-(4-ethoxy-3-methylphenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzonitrile (PubChem CID 118414203) has the molecular formula C31H31N7O and a molecular weight of 517.64 g/mol. Its IUPAC name is 4-[4-[4-[4-(4-ethoxy-3-methylphenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[4-[4-[4-(4-ethoxy-3-methylphenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzonitrile
• PubChem CID: 118414203
• Molecular Formula: C31H31N7O
• Molecular Weight: 517.64 g/mol
• Exact Mass: 517.26
• IUPAC Name: 4-[4-[4-[4-(4-ethoxy-3-methylphenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzonitrile
• SMILES: CCOc1ccc(-c2nc(C3CCN(c4ncnc5[nH]c(-c6ccc(C#N)cc6)cc45)CC3)[nH]c2C)cc1C
• InChI: InChI=1S/C31H31N7O/c1-4-39-27-10-9-24(15-19(27)2)28-20(3)35-29(37-28)23-11-13-38(14-12-23)31-25-16-26(36-30(25)33-18-34-31)22-7-5-21(17-32)6-8-22/h5-10,15-16,18,23H,4,11-14H2,1-3H3,(H,35,37)(H,33,34,36)
• InChIKey: VSJZEBZTFZUIBZ-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 106.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.64
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-[4-[4-[4-(4-ethoxy-3-methylphenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzonitrile (CID 118414203) is 4-[4-[4-[4-(4-ethoxy-3-methylphenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzonitrile.

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

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

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

The InChIKey is VSJZEBZTFZUIBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N7O/c1-4-39-27-10-9-24(15-19(27)2)28-20(3)35-29(37-28)23-11-13-38(14-12-23)31-25-16-26(36-30(25)33-18-34-31)22-7-5-21(17-32)6-8-22/h5-10,15-16,18,23H,4,11-14H2,1-3H3,(H,35,37)(H,33,34,36).

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

4-[4-[4-[4-(4-ethoxy-3-methylphenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzonitrile has a molecular weight of 517.64 g/mol, XLogP of 6.29, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-[4-(4-ethoxy-3-methylphenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzonitrile is sourced from PubChem (CID 118414203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).