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

C30H29N7O2 — CID 118413830

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

4-[4-[4-[4-(3,4-dimethoxyphenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzonitrile (PubChem CID 118413830) has the molecular formula C30H29N7O2 and a molecular weight of 519.61 g/mol. Its IUPAC name is 4-[4-[4-[4-(3,4-dimethoxyphenyl)-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-(3,4-dimethoxyphenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzonitrile
• PubChem CID: 118413830
• Molecular Formula: C30H29N7O2
• Molecular Weight: 519.61 g/mol
• Exact Mass: 519.24
• IUPAC Name: 4-[4-[4-[4-(3,4-dimethoxyphenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzonitrile
• SMILES: COc1ccc(-c2nc(C3CCN(c4ncnc5[nH]c(-c6ccc(C#N)cc6)cc45)CC3)[nH]c2C)cc1OC
• InChI: InChI=1S/C30H29N7O2/c1-18-27(22-8-9-25(38-2)26(14-22)39-3)36-28(34-18)21-10-12-37(13-11-21)30-23-15-24(35-29(23)32-17-33-30)20-6-4-19(16-31)5-7-20/h4-9,14-15,17,21H,10-13H2,1-3H3,(H,34,36)(H,32,33,35)
• InChIKey: WTFJRIHHSQGEPX-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 115.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.61
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[4-(3,4-dimethoxyphenyl)-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-(3,4-dimethoxyphenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzonitrile (CID 118413830) is 4-[4-[4-[4-(3,4-dimethoxyphenyl)-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-(3,4-dimethoxyphenyl)-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-(3,4-dimethoxyphenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzonitrile is COc1ccc(-c2nc(C3CCN(c4ncnc5[nH]c(-c6ccc(C#N)cc6)cc45)CC3)[nH]c2C)cc1OC.

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

The InChIKey is WTFJRIHHSQGEPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N7O2/c1-18-27(22-8-9-25(38-2)26(14-22)39-3)36-28(34-18)21-10-12-37(13-11-21)30-23-15-24(35-29(23)32-17-33-30)20-6-4-19(16-31)5-7-20/h4-9,14-15,17,21H,10-13H2,1-3H3,(H,34,36)(H,32,33,35).

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

4-[4-[4-[4-(3,4-dimethoxyphenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzonitrile has a molecular weight of 519.61 g/mol, XLogP of 5.60, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-[4-(3,4-dimethoxyphenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzonitrile is sourced from PubChem (CID 118413830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).