4-[4-[4-(1,3-benzodioxol-5-yl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-[1-(1-fluoroethyl)pyrazol-4-yl]-7H-cyclopenta[d]pyrimidine;4-[4-[4-(4-ethoxy-3-methylphenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-[1-(1-fluoroethyl)pyrazol-4-yl]-7H-cyclopenta[d]pyrimidine;6-(4-methylphenyl)-4-[4-[4-(4-methylphenyl)-5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
C87H89F5N20O3 — CID 159600755
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC4-[4-[4-(1,3-benzodioxol-5-yl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-[1-(1-fluoroethyl)pyrazol-4-yl]-7H-cyclopenta[d]pyrimidine;4-[4-[4-(4-ethoxy-3-methylphenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-[1-(1-fluoroethyl)pyrazol-4-yl]-7H-cyclopenta[d]pyrimidine;6-(4-methylphenyl)-4-[4-[4-(4-methylphenyl)-5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
SMILESCCOc1ccc(-c2nc(C3CCN(c4ncnc5c4C=C(c4cnn(C(C)F)c4)C5)CC3)[nH]c2C)cc1C.Cc1[nH]c(C2CCN(c3ncnc4c3C=C(c3cnn(C(C)F)c3)C4)CC2)nc1-c1ccc2c(c1)OCO2.Cc1ccc(-c2cc3c(N4CCC(c5nc(-c6ccc(C)cc6)c(C(F)(F)F)[nH]5)CC4)ncnc3[nH]2)cc1
InChIInChI=1S/C30H34FN7O.C29H27F3N6.C28H28FN7O2/c1-5-39-27-7-6-22(12-18(27)2)28-19(3)35-29(36-28)21-8-10-37(11-9-21)30-25-13-23(14-26(25)32-17-33-30)24-15-34-38(16-24)20(4)31;1-17-3-7-19(8-4-17)23-15-22-27(35-23)33-16-34-28(22)38-13-11-21(12-14-38)26-36-24(25(37-26)29(30,31)32)20-9-5-18(2)6-10-20;1-16-26(19-3-4-24-25(11-19)38-15-37-24)34-27(33-16)18-5-7-35(8-6-18)28-22-9-20(10-23(22)30-14-31-28)21-12-32-36(13-21)17(2)29/h6-7,12-13,15-17,20-21H,5,8-11,14H2,1-4H3,(H,35,36);3-10,15-16,21H,11-14H2,1-2H3,(H,36,37)(H,33,34,35);3-4,9,11-14,17-18H,5-8,10,15H2,1-2H3,(H,33,34)
InChIKeyMLLHAGXSQKUNSO-UHFFFAOYSA-N
MW1557.80 g/mol
LogP18.15
Rot. Bonds16
About 4-[4-[4-(1,3-benzodioxol-5-yl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-[1-(1-fluoroethyl)pyrazol-4-yl]-7H-cyclopenta[d]pyrimidine;4-[4-[4-(4-ethoxy-3-methylphenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-[1-(1-fluoroethyl)pyrazol-4-yl]-7H-cyclopenta[d]pyrimidine;6-(4-methylphenyl)-4-[4-[4-(4-methylphenyl)-5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
4-[4-[4-(1,3-benzodioxol-5-yl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-[1-(1-fluoroethyl)pyrazol-4-yl]-7H-cyclopenta[d]pyrimidine;4-[4-[4-(4-ethoxy-3-methylphenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-[1-(1-fluoroethyl)pyrazol-4-yl]-7H-cyclopenta[d]pyrimidine;6-(4-methylphenyl)-4-[4-[4-(4-methylphenyl)-5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine (PubChem CID 159600755) has the molecular formula C87H89F5N20O3 and a molecular weight of 1557.80 g/mol. Its IUPAC name is 4-[4-[4-(1,3-benzodioxol-5-yl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-[1-(1-fluoroethyl)pyrazol-4-yl]-7H-cyclopenta[d]pyrimidine;4-[4-[4-(4-ethoxy-3-methylphenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-[1-(1-fluoroethyl)pyrazol-4-yl]-7H-cyclopenta[d]pyrimidine;6-(4-methylphenyl)-4-[4-[4-(4-methylphenyl)-5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine.
Molecular Properties
| Compound Name | 4-[4-[4-(1,3-benzodioxol-5-yl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-[1-(1-fluoroethyl)pyrazol-4-yl]-7H-cyclopenta[d]pyrimidine;4-[4-[4-(4-ethoxy-3-methylphenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-[1-(1-fluoroethyl)pyrazol-4-yl]-7H-cyclopenta[d]pyrimidine;6-(4-methylphenyl)-4-[4-[4-(4-methylphenyl)-5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine |
|---|---|
| PubChem CID | 159600755 |
| Molecular Formula | C87H89F5N20O3 |
| Molecular Weight | 1557.80 g/mol |
| Exact Mass | 1556.73 |
| IUPAC Name | 4-[4-[4-(1,3-benzodioxol-5-yl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-[1-(1-fluoroethyl)pyrazol-4-yl]-7H-cyclopenta[d]pyrimidine;4-[4-[4-(4-ethoxy-3-methylphenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-[1-(1-fluoroethyl)pyrazol-4-yl]-7H-cyclopenta[d]pyrimidine;6-(4-methylphenyl)-4-[4-[4-(4-methylphenyl)-5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine |
| SMILES | CCOc1ccc(-c2nc(C3CCN(c4ncnc5c4C=C(c4cnn(C(C)F)c4)C5)CC3)[nH]c2C)cc1C.Cc1[nH]c(C2CCN(c3ncnc4c3C=C(c3cnn(C(C)F)c3)C4)CC2)nc1-c1ccc2c(c1)OCO2.Cc1ccc(-c2cc3c(N4CCC(c5nc(-c6ccc(C)cc6)c(C(F)(F)F)[nH]5)CC4)ncnc3[nH]2)cc1 |
| InChI | InChI=1S/C30H34FN7O.C29H27F3N6.C28H28FN7O2/c1-5-39-27-7-6-22(12-18(27)2)28-19(3)35-29(36-28)21-8-10-37(11-9-21)30-25-13-23(14-26(25)32-17-33-30)24-15-34-38(16-24)20(4)31;1-17-3-7-19(8-4-17)23-15-22-27(35-23)33-16-34-28(22)38-13-11-21(12-14-38)26-36-24(25(37-26)29(30,31)32)20-9-5-18(2)6-10-20;1-16-26(19-3-4-24-25(11-19)38-15-37-24)34-27(33-16)18-5-7-35(8-6-18)28-22-9-20(10-23(22)30-14-31-28)21-12-32-36(13-21)17(2)29/h6-7,12-13,15-17,20-21H,5,8-11,14H2,1-4H3,(H,35,36);3-10,15-16,21H,11-14H2,1-2H3,(H,36,37)(H,33,34,35);3-4,9,11-14,17-18H,5-8,10,15H2,1-2H3,(H,33,34) |
| InChIKey | MLLHAGXSQKUNSO-UHFFFAOYSA-N |
| XLogP | 18.15 |
| TPSA | 252.22 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 19 |
| Rotatable Bonds | 16 |
| Heavy Atoms | 115 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1557.80 |
| LogP ≤ 5 | 18.15 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 19 |
Frequently Asked Questions
What is the IUPAC name of 4-[4-[4-(1,3-benzodioxol-5-yl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-[1-(1-fluoroethyl)pyrazol-4-yl]-7H-cyclopenta[d]pyrimidine;4-[4-[4-(4-ethoxy-3-methylphenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-[1-(1-fluoroethyl)pyrazol-4-yl]-7H-cyclopenta[d]pyrimidine;6-(4-methylphenyl)-4-[4-[4-(4-methylphenyl)-5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine?
The IUPAC name of 4-[4-[4-(1,3-benzodioxol-5-yl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-[1-(1-fluoroethyl)pyrazol-4-yl]-7H-cyclopenta[d]pyrimidine;4-[4-[4-(4-ethoxy-3-methylphenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-[1-(1-fluoroethyl)pyrazol-4-yl]-7H-cyclopenta[d]pyrimidine;6-(4-methylphenyl)-4-[4-[4-(4-methylphenyl)-5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine (CID 159600755) is 4-[4-[4-(1,3-benzodioxol-5-yl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-[1-(1-fluoroethyl)pyrazol-4-yl]-7H-cyclopenta[d]pyrimidine;4-[4-[4-(4-ethoxy-3-methylphenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-[1-(1-fluoroethyl)pyrazol-4-yl]-7H-cyclopenta[d]pyrimidine;6-(4-methylphenyl)-4-[4-[4-(4-methylphenyl)-5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 4-[4-[4-(1,3-benzodioxol-5-yl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-[1-(1-fluoroethyl)pyrazol-4-yl]-7H-cyclopenta[d]pyrimidine;4-[4-[4-(4-ethoxy-3-methylphenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-[1-(1-fluoroethyl)pyrazol-4-yl]-7H-cyclopenta[d]pyrimidine;6-(4-methylphenyl)-4-[4-[4-(4-methylphenyl)-5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 4-[4-[4-(1,3-benzodioxol-5-yl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-[1-(1-fluoroethyl)pyrazol-4-yl]-7H-cyclopenta[d]pyrimidine;4-[4-[4-(4-ethoxy-3-methylphenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-[1-(1-fluoroethyl)pyrazol-4-yl]-7H-cyclopenta[d]pyrimidine;6-(4-methylphenyl)-4-[4-[4-(4-methylphenyl)-5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine is CCOc1ccc(-c2nc(C3CCN(c4ncnc5c4C=C(c4cnn(C(C)F)c4)C5)CC3)[nH]c2C)cc1C.Cc1[nH]c(C2CCN(c3ncnc4c3C=C(c3cnn(C(C)F)c3)C4)CC2)nc1-c1ccc2c(c1)OCO2.Cc1ccc(-c2cc3c(N4CCC(c5nc(-c6ccc(C)cc6)c(C(F)(F)F)[nH]5)CC4)ncnc3[nH]2)cc1.
What is the InChIKey of 4-[4-[4-(1,3-benzodioxol-5-yl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-[1-(1-fluoroethyl)pyrazol-4-yl]-7H-cyclopenta[d]pyrimidine;4-[4-[4-(4-ethoxy-3-methylphenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-[1-(1-fluoroethyl)pyrazol-4-yl]-7H-cyclopenta[d]pyrimidine;6-(4-methylphenyl)-4-[4-[4-(4-methylphenyl)-5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine?
The InChIKey is MLLHAGXSQKUNSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34FN7O.C29H27F3N6.C28H28FN7O2/c1-5-39-27-7-6-22(12-18(27)2)28-19(3)35-29(36-28)21-8-10-37(11-9-21)30-25-13-23(14-26(25)32-17-33-30)24-15-34-38(16-24)20(4)31;1-17-3-7-19(8-4-17)23-15-22-27(35-23)33-16-34-28(22)38-13-11-21(12-14-38)26-36-24(25(37-26)29(30,31)32)20-9-5-18(2)6-10-20;1-16-26(19-3-4-24-25(11-19)38-15-37-24)34-27(33-16)18-5-7-35(8-6-18)28-22-9-20(10-23(22)30-14-31-28)21-12-32-36(13-21)17(2)29/h6-7,12-13,15-17,20-21H,5,8-11,14H2,1-4H3,(H,35,36);3-10,15-16,21H,11-14H2,1-2H3,(H,36,37)(H,33,34,35);3-4,9,11-14,17-18H,5-8,10,15H2,1-2H3,(H,33,34).
What are the key properties of 4-[4-[4-(1,3-benzodioxol-5-yl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-[1-(1-fluoroethyl)pyrazol-4-yl]-7H-cyclopenta[d]pyrimidine;4-[4-[4-(4-ethoxy-3-methylphenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-[1-(1-fluoroethyl)pyrazol-4-yl]-7H-cyclopenta[d]pyrimidine;6-(4-methylphenyl)-4-[4-[4-(4-methylphenyl)-5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine?
4-[4-[4-(1,3-benzodioxol-5-yl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-[1-(1-fluoroethyl)pyrazol-4-yl]-7H-cyclopenta[d]pyrimidine;4-[4-[4-(4-ethoxy-3-methylphenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-[1-(1-fluoroethyl)pyrazol-4-yl]-7H-cyclopenta[d]pyrimidine;6-(4-methylphenyl)-4-[4-[4-(4-methylphenyl)-5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine has a molecular weight of 1557.80 g/mol, XLogP of 18.15, 16 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(1,3-benzodioxol-5-yl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-[1-(1-fluoroethyl)pyrazol-4-yl]-7H-cyclopenta[d]pyrimidine;4-[4-[4-(4-ethoxy-3-methylphenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-[1-(1-fluoroethyl)pyrazol-4-yl]-7H-cyclopenta[d]pyrimidine;6-(4-methylphenyl)-4-[4-[4-(4-methylphenyl)-5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 159600755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159600755 — identifiers, structure, computed properties (public domain)
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