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

C31H31N7O — CID 118413892

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

4-[4-[4-[5-methyl-4-(4-propan-2-yloxyphenyl)-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzonitrile (PubChem CID 118413892) has the molecular formula C31H31N7O and a molecular weight of 517.64 g/mol. Its IUPAC name is 4-[4-[4-[5-methyl-4-(4-propan-2-yloxyphenyl)-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[4-[4-[5-methyl-4-(4-propan-2-yloxyphenyl)-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzonitrile
• PubChem CID: 118413892
• Molecular Formula: C31H31N7O
• Molecular Weight: 517.64 g/mol
• Exact Mass: 517.26
• IUPAC Name: 4-[4-[4-[5-methyl-4-(4-propan-2-yloxyphenyl)-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzonitrile
• SMILES: Cc1[nH]c(C2CCN(c3ncnc4[nH]c(-c5ccc(C#N)cc5)cc34)CC2)nc1-c1ccc(OC(C)C)cc1
• InChI: InChI=1S/C31H31N7O/c1-19(2)39-25-10-8-23(9-11-25)28-20(3)35-29(37-28)24-12-14-38(15-13-24)31-26-16-27(36-30(26)33-18-34-31)22-6-4-21(17-32)5-7-22/h4-11,16,18-19,24H,12-15H2,1-3H3,(H,35,37)(H,33,34,36)
• InChIKey: JOAIUJWKMRJZBS-UHFFFAOYSA-N
• XLogP: 6.37
• 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	6.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-[4-[4-[5-methyl-4-(4-propan-2-yloxyphenyl)-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzonitrile (CID 118413892) is 4-[4-[4-[5-methyl-4-(4-propan-2-yloxyphenyl)-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-[5-methyl-4-(4-propan-2-yloxyphenyl)-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzonitrile?

The canonical SMILES for 4-[4-[4-[5-methyl-4-(4-propan-2-yloxyphenyl)-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzonitrile is Cc1[nH]c(C2CCN(c3ncnc4[nH]c(-c5ccc(C#N)cc5)cc34)CC2)nc1-c1ccc(OC(C)C)cc1.

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

The InChIKey is JOAIUJWKMRJZBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N7O/c1-19(2)39-25-10-8-23(9-11-25)28-20(3)35-29(37-28)24-12-14-38(15-13-24)31-26-16-27(36-30(26)33-18-34-31)22-6-4-21(17-32)5-7-22/h4-11,16,18-19,24H,12-15H2,1-3H3,(H,35,37)(H,33,34,36).

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

4-[4-[4-[5-methyl-4-(4-propan-2-yloxyphenyl)-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 6.37, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-[5-methyl-4-(4-propan-2-yloxyphenyl)-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzonitrile is sourced from PubChem (CID 118413892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).