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

C30H29N7O — CID 118413987

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

4-[4-[4-[4-(4-methoxyphenyl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzonitrile (PubChem CID 118413987) has the molecular formula C30H29N7O and a molecular weight of 503.61 g/mol. Its IUPAC name is 4-[4-[4-[4-(4-methoxyphenyl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[4-[4-[4-(4-methoxyphenyl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzonitrile
• PubChem CID: 118413987
• Molecular Formula: C30H29N7O
• Molecular Weight: 503.61 g/mol
• Exact Mass: 503.24
• IUPAC Name: 4-[4-[4-[4-(4-methoxyphenyl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzonitrile
• SMILES: COc1ccc(-c2nc(C3(C)CCN(c4ncnc5[nH]c(-c6ccc(C#N)cc6)cc45)CC3)[nH]c2C)cc1
• InChI: InChI=1S/C30H29N7O/c1-19-26(22-8-10-23(38-3)11-9-22)36-29(34-19)30(2)12-14-37(15-13-30)28-24-16-25(35-27(24)32-18-33-28)21-6-4-20(17-31)5-7-21/h4-11,16,18H,12-15H2,1-3H3,(H,34,36)(H,32,33,35)
• InChIKey: ZCYBLDFXAMDEAD-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 106.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.61
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-[4-[4-[4-(4-methoxyphenyl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzonitrile (CID 118413987) is 4-[4-[4-[4-(4-methoxyphenyl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzonitrile.

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

The canonical SMILES for 4-[4-[4-[4-(4-methoxyphenyl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzonitrile is COc1ccc(-c2nc(C3(C)CCN(c4ncnc5[nH]c(-c6ccc(C#N)cc6)cc45)CC3)[nH]c2C)cc1.

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

The InChIKey is ZCYBLDFXAMDEAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N7O/c1-19-26(22-8-10-23(38-3)11-9-22)36-29(34-19)30(2)12-14-37(15-13-30)28-24-16-25(35-27(24)32-18-33-28)21-6-4-20(17-31)5-7-21/h4-11,16,18H,12-15H2,1-3H3,(H,34,36)(H,32,33,35).

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

4-[4-[4-[4-(4-methoxyphenyl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzonitrile has a molecular weight of 503.61 g/mol, XLogP of 5.76, 5 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-methoxyphenyl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzonitrile is sourced from PubChem (CID 118413987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).