4-[4-[4-(4-ethylphenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-[(3E,5E)-6-methoxynona-1,3,5-trien-4-yl]-7H-pyrrolo[2,3-d]pyrimidine

C33H40N6O — CID 144915517

About 4-[4-[4-(4-ethylphenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-[(3E,5E)-6-methoxynona-1,3,5-trien-4-yl]-7H-pyrrolo[2,3-d]pyrimidine

4-[4-[4-(4-ethylphenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-[(3E,5E)-6-methoxynona-1,3,5-trien-4-yl]-7H-pyrrolo[2,3-d]pyrimidine (PubChem CID 144915517) has the molecular formula C33H40N6O and a molecular weight of 536.72 g/mol. Its IUPAC name is 4-[4-[4-(4-ethylphenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-[(3E,5E)-6-methoxynona-1,3,5-trien-4-yl]-7H-pyrrolo[2,3-d]pyrimidine.

Molecular Properties

• Compound Name: 4-[4-[4-(4-ethylphenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-[(3E,5E)-6-methoxynona-1,3,5-trien-4-yl]-7H-pyrrolo[2,3-d]pyrimidine
• PubChem CID: 144915517
• Molecular Formula: C33H40N6O
• Molecular Weight: 536.72 g/mol
• Exact Mass: 536.33
• IUPAC Name: 4-[4-[4-(4-ethylphenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-[(3E,5E)-6-methoxynona-1,3,5-trien-4-yl]-7H-pyrrolo[2,3-d]pyrimidine
• SMILES: C=C/C=C(\C=C(/CCC)OC)c1cc2c(N3CCC(c4nc(-c5ccc(CC)cc5)c(C)[nH]4)CC3)ncnc2[nH]1
• InChI: InChI=1S/C33H40N6O/c1-6-9-26(19-27(40-5)10-7-2)29-20-28-32(37-29)34-21-35-33(28)39-17-15-25(16-18-39)31-36-22(4)30(38-31)24-13-11-23(8-3)12-14-24/h6,9,11-14,19-21,25H,1,7-8,10,15-18H2,2-5H3,(H,36,38)(H,34,35,37)/b26-9+,27-19+
• InChIKey: AWENPPSWIPKQBJ-YXGXDGDSSA-N
• XLogP: 7.50
• TPSA: 82.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.72
LogP ≤ 5	7.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-[4-[4-(4-ethylphenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-[(3E,5E)-6-methoxynona-1,3,5-trien-4-yl]-7H-pyrrolo[2,3-d]pyrimidine (CID 144915517) is 4-[4-[4-(4-ethylphenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-[(3E,5E)-6-methoxynona-1,3,5-trien-4-yl]-7H-pyrrolo[2,3-d]pyrimidine.

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

The canonical SMILES for 4-[4-[4-(4-ethylphenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-[(3E,5E)-6-methoxynona-1,3,5-trien-4-yl]-7H-pyrrolo[2,3-d]pyrimidine is C=C/C=C(\C=C(/CCC)OC)c1cc2c(N3CCC(c4nc(-c5ccc(CC)cc5)c(C)[nH]4)CC3)ncnc2[nH]1.

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

The InChIKey is AWENPPSWIPKQBJ-YXGXDGDSSA-N. The full InChI is InChI=1S/C33H40N6O/c1-6-9-26(19-27(40-5)10-7-2)29-20-28-32(37-29)34-21-35-33(28)39-17-15-25(16-18-39)31-36-22(4)30(38-31)24-13-11-23(8-3)12-14-24/h6,9,11-14,19-21,25H,1,7-8,10,15-18H2,2-5H3,(H,36,38)(H,34,35,37)/b26-9+,27-19+.

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

4-[4-[4-(4-ethylphenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-[(3E,5E)-6-methoxynona-1,3,5-trien-4-yl]-7H-pyrrolo[2,3-d]pyrimidine has a molecular weight of 536.72 g/mol, XLogP of 7.50, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-(4-ethylphenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-[(3E,5E)-6-methoxynona-1,3,5-trien-4-yl]-7H-pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 144915517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).