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

C₃₂H₃₁N₅O — CID 160642561

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

6-(4-ethynylphenyl)-4-[4-[4-(3-methoxy-4-methylphenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-7H-cyclopenta[d]pyrimidine (PubChem CID 160642561) has the molecular formula C₃₂H₃₁N₅O and a molecular weight of 501.63 g/mol. Its IUPAC name is 6-(4-ethynylphenyl)-4-[4-[4-(3-methoxy-4-methylphenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-7H-cyclopenta[d]pyrimidine.

Molecular Properties

• Compound Name: 6-(4-ethynylphenyl)-4-[4-[4-(3-methoxy-4-methylphenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-7H-cyclopenta[d]pyrimidine
• PubChem CID: 160642561
• Molecular Formula: C₃₂H₃₁N₅O
• Molecular Weight: 501.63 g/mol
• Exact Mass: 501.25
• IUPAC Name: 6-(4-ethynylphenyl)-4-[4-[4-(3-methoxy-4-methylphenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-7H-cyclopenta[d]pyrimidine
• SMILES: C#Cc1ccc(C2=Cc3c(ncnc3N3CCC(c4nc(-c5ccc(C)c(OC)c5)c(C)[nH]4)CC3)C2)cc1
• InChI: InChI=1S/C32H31N5O/c1-5-22-7-10-23(11-8-22)26-16-27-28(17-26)33-19-34-32(27)37-14-12-24(13-15-37)31-35-21(3)30(36-31)25-9-6-20(2)29(18-25)38-4/h1,6-11,16,18-19,24H,12-15,17H2,2-4H3,(H,35,36)
• InChIKey: XLDNSBXQGQOQRH-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 66.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.63
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-[4-(3-methoxy-4-methylphenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-7H-cyclopenta[d]pyrimidine?

The IUPAC name of 6-(4-ethynylphenyl)-4-[4-[4-(3-methoxy-4-methylphenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-7H-cyclopenta[d]pyrimidine (CID 160642561) is 6-(4-ethynylphenyl)-4-[4-[4-(3-methoxy-4-methylphenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-7H-cyclopenta[d]pyrimidine.

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

The canonical SMILES for 6-(4-ethynylphenyl)-4-[4-[4-(3-methoxy-4-methylphenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-7H-cyclopenta[d]pyrimidine is C#Cc1ccc(C2=Cc3c(ncnc3N3CCC(c4nc(-c5ccc(C)c(OC)c5)c(C)[nH]4)CC3)C2)cc1.

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

The InChIKey is XLDNSBXQGQOQRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N5O/c1-5-22-7-10-23(11-8-22)26-16-27-28(17-26)33-19-34-32(27)37-14-12-24(13-15-37)31-35-21(3)30(36-31)25-9-6-20(2)29(18-25)38-4/h1,6-11,16,18-19,24H,12-15,17H2,2-4H3,(H,35,36).

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

6-(4-ethynylphenyl)-4-[4-[4-(3-methoxy-4-methylphenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-7H-cyclopenta[d]pyrimidine has a molecular weight of 501.63 g/mol, XLogP of 5.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-ethynylphenyl)-4-[4-[4-(3-methoxy-4-methylphenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-7H-cyclopenta[d]pyrimidine is sourced from PubChem (CID 160642561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 160642561 — identifiers, structure, computed properties (public domain)

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