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

C30H28N6 — CID 130455480

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

6-(4-ethynylphenyl)-4-[4-[5-methyl-4-(4-methylphenyl)-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine (PubChem CID 130455480) has the molecular formula C30H28N6 and a molecular weight of 472.60 g/mol. Its IUPAC name is 6-(4-ethynylphenyl)-4-[4-[5-methyl-4-(4-methylphenyl)-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine.

Molecular Properties

• Compound Name: 6-(4-ethynylphenyl)-4-[4-[5-methyl-4-(4-methylphenyl)-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
• PubChem CID: 130455480
• Molecular Formula: C30H28N6
• Molecular Weight: 472.60 g/mol
• Exact Mass: 472.24
• IUPAC Name: 6-(4-ethynylphenyl)-4-[4-[5-methyl-4-(4-methylphenyl)-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
• SMILES: C#Cc1ccc(-c2cc3c(N4CCC(c5nc(-c6ccc(C)cc6)c(C)[nH]5)CC4)ncnc3[nH]2)cc1
• InChI: InChI=1S/C30H28N6/c1-4-21-7-11-22(12-8-21)26-17-25-29(34-26)31-18-32-30(25)36-15-13-24(14-16-36)28-33-20(3)27(35-28)23-9-5-19(2)6-10-23/h1,5-12,17-18,24H,13-16H2,2-3H3,(H,33,35)(H,31,32,34)
• InChIKey: SUCYLECFWYKGRA-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 73.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.60
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 6-(4-ethynylphenyl)-4-[4-[5-methyl-4-(4-methylphenyl)-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine (CID 130455480) is 6-(4-ethynylphenyl)-4-[4-[5-methyl-4-(4-methylphenyl)-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine.

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

The canonical SMILES for 6-(4-ethynylphenyl)-4-[4-[5-methyl-4-(4-methylphenyl)-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine is C#Cc1ccc(-c2cc3c(N4CCC(c5nc(-c6ccc(C)cc6)c(C)[nH]5)CC4)ncnc3[nH]2)cc1.

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

The InChIKey is SUCYLECFWYKGRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N6/c1-4-21-7-11-22(12-8-21)26-17-25-29(34-26)31-18-32-30(25)36-15-13-24(14-16-36)28-33-20(3)27(35-28)23-9-5-19(2)6-10-23/h1,5-12,17-18,24H,13-16H2,2-3H3,(H,33,35)(H,31,32,34).

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

6-(4-ethynylphenyl)-4-[4-[5-methyl-4-(4-methylphenyl)-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine has a molecular weight of 472.60 g/mol, XLogP of 6.00, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-ethynylphenyl)-4-[4-[5-methyl-4-(4-methylphenyl)-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 130455480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).