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-(5-methylthiophen-2-yl)-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine;6-(4-ethynylphenyl)-4-[4-[5-methyl-4-[4-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]piperidin-1-yl]-7H-cyclopenta[d]pyrimidine

C89H80F3N17OS — CID 158614478

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-(5-methylthiophen-2-yl)-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine;6-(4-ethynylphenyl)-4-[4-[5-methyl-4-[4-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]piperidin-1-yl]-7H-cyclopenta[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;6-(4-ethynylphenyl)-4-[4-[5-methyl-4-(5-methylthiophen-2-yl)-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine;6-(4-ethynylphenyl)-4-[4-[5-methyl-4-[4-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]piperidin-1-yl]-7H-cyclopenta[d]pyrimidine (PubChem CID 158614478) has the molecular formula C89H80F3N17OS and a molecular weight of 1492.80 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;6-(4-ethynylphenyl)-4-[4-[5-methyl-4-(5-methylthiophen-2-yl)-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine;6-(4-ethynylphenyl)-4-[4-[5-methyl-4-[4-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]piperidin-1-yl]-7H-cyclopenta[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;6-(4-ethynylphenyl)-4-[4-[5-methyl-4-(5-methylthiophen-2-yl)-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine;6-(4-ethynylphenyl)-4-[4-[5-methyl-4-[4-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]piperidin-1-yl]-7H-cyclopenta[d]pyrimidine
• PubChem CID: 158614478
• Molecular Formula: C89H80F3N17OS
• Molecular Weight: 1492.80 g/mol
• Exact Mass: 1491.64
• 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;6-(4-ethynylphenyl)-4-[4-[5-methyl-4-(5-methylthiophen-2-yl)-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine;6-(4-ethynylphenyl)-4-[4-[5-methyl-4-[4-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]piperidin-1-yl]-7H-cyclopenta[d]pyrimidine
• SMILES: C#Cc1ccc(-c2cc3c(N4CCC(c5nc(-c6ccc(C)cc6)c(C)[nH]5)CC4)ncnc3[nH]2)cc1.C#Cc1ccc(-c2cc3c(N4CCC(c5nc(-c6ccc(C)s6)c(C)[nH]5)CC4)ncnc3[nH]2)cc1.C#Cc1ccc(C2=Cc3c(ncnc3N3CCC(c4nc(-c5ccc(OC(F)(F)F)cc5)c(C)[nH]4)CC3)C2)cc1
• InChI: InChI=1S/C31H26F3N5O.C30H28N6.C28H26N6S/c1-3-20-4-6-21(7-5-20)24-16-26-27(17-24)35-18-36-30(26)39-14-12-23(13-15-39)29-37-19(2)28(38-29)22-8-10-25(11-9-22)40-31(32,33)34;1-4-21-7-11-22(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;1-4-19-6-8-20(9-7-19)23-15-22-27(32-23)29-16-30-28(22)34-13-11-21(12-14-34)26-31-18(3)25(33-26)24-10-5-17(2)35-24/h1,4-11,16,18,23H,12-15,17H2,2H3,(H,37,38);1,5-12,17-18,24H,13-16H2,2-3H3,(H,33,35)(H,31,32,34);1,5-10,15-16,21H,11-14H2,2-3H3,(H,31,33)(H,29,30,32)
• InChIKey: HXFLIGQNJAKLDK-UHFFFAOYSA-N
• XLogP: 18.59
• TPSA: 213.91 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1492.80
LogP ≤ 5	18.59
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

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;6-(4-ethynylphenyl)-4-[4-[5-methyl-4-(5-methylthiophen-2-yl)-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine;6-(4-ethynylphenyl)-4-[4-[5-methyl-4-[4-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]piperidin-1-yl]-7H-cyclopenta[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;6-(4-ethynylphenyl)-4-[4-[5-methyl-4-(5-methylthiophen-2-yl)-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine;6-(4-ethynylphenyl)-4-[4-[5-methyl-4-[4-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]piperidin-1-yl]-7H-cyclopenta[d]pyrimidine (CID 158614478) is 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-(5-methylthiophen-2-yl)-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine;6-(4-ethynylphenyl)-4-[4-[5-methyl-4-[4-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]piperidin-1-yl]-7H-cyclopenta[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;6-(4-ethynylphenyl)-4-[4-[5-methyl-4-(5-methylthiophen-2-yl)-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine;6-(4-ethynylphenyl)-4-[4-[5-methyl-4-[4-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]piperidin-1-yl]-7H-cyclopenta[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;6-(4-ethynylphenyl)-4-[4-[5-methyl-4-(5-methylthiophen-2-yl)-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine;6-(4-ethynylphenyl)-4-[4-[5-methyl-4-[4-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]piperidin-1-yl]-7H-cyclopenta[d]pyrimidine is C#Cc1ccc(-c2cc3c(N4CCC(c5nc(-c6ccc(C)cc6)c(C)[nH]5)CC4)ncnc3[nH]2)cc1.C#Cc1ccc(-c2cc3c(N4CCC(c5nc(-c6ccc(C)s6)c(C)[nH]5)CC4)ncnc3[nH]2)cc1.C#Cc1ccc(C2=Cc3c(ncnc3N3CCC(c4nc(-c5ccc(OC(F)(F)F)cc5)c(C)[nH]4)CC3)C2)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;6-(4-ethynylphenyl)-4-[4-[5-methyl-4-(5-methylthiophen-2-yl)-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine;6-(4-ethynylphenyl)-4-[4-[5-methyl-4-[4-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]piperidin-1-yl]-7H-cyclopenta[d]pyrimidine?

The InChIKey is HXFLIGQNJAKLDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26F3N5O.C30H28N6.C28H26N6S/c1-3-20-4-6-21(7-5-20)24-16-26-27(17-24)35-18-36-30(26)39-14-12-23(13-15-39)29-37-19(2)28(38-29)22-8-10-25(11-9-22)40-31(32,33)34;1-4-21-7-11-22(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;1-4-19-6-8-20(9-7-19)23-15-22-27(32-23)29-16-30-28(22)34-13-11-21(12-14-34)26-31-18(3)25(33-26)24-10-5-17(2)35-24/h1,4-11,16,18,23H,12-15,17H2,2H3,(H,37,38);1,5-12,17-18,24H,13-16H2,2-3H3,(H,33,35)(H,31,32,34);1,5-10,15-16,21H,11-14H2,2-3H3,(H,31,33)(H,29,30,32).

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-(5-methylthiophen-2-yl)-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine;6-(4-ethynylphenyl)-4-[4-[5-methyl-4-[4-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]piperidin-1-yl]-7H-cyclopenta[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;6-(4-ethynylphenyl)-4-[4-[5-methyl-4-(5-methylthiophen-2-yl)-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine;6-(4-ethynylphenyl)-4-[4-[5-methyl-4-[4-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]piperidin-1-yl]-7H-cyclopenta[d]pyrimidine has a molecular weight of 1492.80 g/mol, XLogP of 18.59, 13 rotatable bonds, 5 hydrogen bond donors, and 14 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;6-(4-ethynylphenyl)-4-[4-[5-methyl-4-(5-methylthiophen-2-yl)-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine;6-(4-ethynylphenyl)-4-[4-[5-methyl-4-[4-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]piperidin-1-yl]-7H-cyclopenta[d]pyrimidine is sourced from PubChem (CID 158614478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).