4-[5-(azetidin-1-ylmethyl)-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-cyclobutylpyrimidin-2-amine;4-[5-(azetidin-1-ylmethyl)-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-cyclopropylpyrimidin-2-amine;N-ethyl-4-[2-(4-fluorophenyl)-5-[(E)-2-(furan-2-yl)ethenyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-amine;4-[2-(4-fluorophenyl)-5-[(E)-2-(furan-2-yl)ethenyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-propylpyrimidin-2-amine
C96H98F4N22O2 — CID 158400120
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC4-[5-(azetidin-1-ylmethyl)-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-cyclobutylpyrimidin-2-amine;4-[5-(azetidin-1-ylmethyl)-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-cyclopropylpyrimidin-2-amine;N-ethyl-4-[2-(4-fluorophenyl)-5-[(E)-2-(furan-2-yl)ethenyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-amine;4-[2-(4-fluorophenyl)-5-[(E)-2-(furan-2-yl)ethenyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-propylpyrimidin-2-amine
SMILESCCCNc1nccc(-c2c(-c3ccc(F)cc3)nc3n2C(/C=C/c2ccco2)CC3)n1.CCNc1nccc(-c2c(-c3ccc(F)cc3)nc3n2C(/C=C/c2ccco2)CC3)n1.Fc1ccc(-c2nc3n(c2-c2ccnc(NC4CC4)n2)C(CN2CCC2)CC3)cc1.Fc1ccc(-c2nc3n(c2-c2ccnc(NC4CCC4)n2)C(CN2CCC2)CC3)cc1
InChIInChI=1S/C25H24FN5O.C24H27FN6.C24H22FN5O.C23H25FN6/c1-2-14-27-25-28-15-13-21(29-25)24-23(17-5-7-18(26)8-6-17)30-22-12-10-19(31(22)24)9-11-20-4-3-16-32-20;25-17-7-5-16(6-8-17)22-23(20-11-12-26-24(28-20)27-18-3-1-4-18)31-19(9-10-21(31)29-22)15-30-13-2-14-30;1-2-26-24-27-14-13-20(28-24)23-22(16-5-7-17(25)8-6-16)29-21-12-10-18(30(21)23)9-11-19-4-3-15-31-19;24-16-4-2-15(3-5-16)21-22(19-10-11-25-23(27-19)26-17-6-7-17)30-18(8-9-20(30)28-21)14-29-12-1-13-29/h3-9,11,13,15-16,19H,2,10,12,14H2,1H3,(H,27,28,29);5-8,11-12,18-19H,1-4,9-10,13-15H2,(H,26,27,28);3-9,11,13-15,18H,2,10,12H2,1H3,(H,26,27,28);2-5,10-11,17-18H,1,6-9,12-14H2,(H,25,26,27)/b11-9+;;11-9+;
InChIKeyGXZPRMLSPKRJBX-UAFOEGGISA-N
MW1667.98 g/mol
LogP19.35
Rot. Bonds25
About 4-[5-(azetidin-1-ylmethyl)-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-cyclobutylpyrimidin-2-amine;4-[5-(azetidin-1-ylmethyl)-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-cyclopropylpyrimidin-2-amine;N-ethyl-4-[2-(4-fluorophenyl)-5-[(E)-2-(furan-2-yl)ethenyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-amine;4-[2-(4-fluorophenyl)-5-[(E)-2-(furan-2-yl)ethenyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-propylpyrimidin-2-amine
4-[5-(azetidin-1-ylmethyl)-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-cyclobutylpyrimidin-2-amine;4-[5-(azetidin-1-ylmethyl)-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-cyclopropylpyrimidin-2-amine;N-ethyl-4-[2-(4-fluorophenyl)-5-[(E)-2-(furan-2-yl)ethenyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-amine;4-[2-(4-fluorophenyl)-5-[(E)-2-(furan-2-yl)ethenyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-propylpyrimidin-2-amine (PubChem CID 158400120) has the molecular formula C96H98F4N22O2 and a molecular weight of 1667.98 g/mol. Its IUPAC name is 4-[5-(azetidin-1-ylmethyl)-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-cyclobutylpyrimidin-2-amine;4-[5-(azetidin-1-ylmethyl)-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-cyclopropylpyrimidin-2-amine;N-ethyl-4-[2-(4-fluorophenyl)-5-[(E)-2-(furan-2-yl)ethenyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-amine;4-[2-(4-fluorophenyl)-5-[(E)-2-(furan-2-yl)ethenyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-propylpyrimidin-2-amine.
Molecular Properties
| Compound Name | 4-[5-(azetidin-1-ylmethyl)-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-cyclobutylpyrimidin-2-amine;4-[5-(azetidin-1-ylmethyl)-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-cyclopropylpyrimidin-2-amine;N-ethyl-4-[2-(4-fluorophenyl)-5-[(E)-2-(furan-2-yl)ethenyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-amine;4-[2-(4-fluorophenyl)-5-[(E)-2-(furan-2-yl)ethenyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-propylpyrimidin-2-amine |
|---|---|
| PubChem CID | 158400120 |
| Molecular Formula | C96H98F4N22O2 |
| Molecular Weight | 1667.98 g/mol |
| Exact Mass | 1666.82 |
| IUPAC Name | 4-[5-(azetidin-1-ylmethyl)-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-cyclobutylpyrimidin-2-amine;4-[5-(azetidin-1-ylmethyl)-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-cyclopropylpyrimidin-2-amine;N-ethyl-4-[2-(4-fluorophenyl)-5-[(E)-2-(furan-2-yl)ethenyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-amine;4-[2-(4-fluorophenyl)-5-[(E)-2-(furan-2-yl)ethenyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-propylpyrimidin-2-amine |
| SMILES | CCCNc1nccc(-c2c(-c3ccc(F)cc3)nc3n2C(/C=C/c2ccco2)CC3)n1.CCNc1nccc(-c2c(-c3ccc(F)cc3)nc3n2C(/C=C/c2ccco2)CC3)n1.Fc1ccc(-c2nc3n(c2-c2ccnc(NC4CC4)n2)C(CN2CCC2)CC3)cc1.Fc1ccc(-c2nc3n(c2-c2ccnc(NC4CCC4)n2)C(CN2CCC2)CC3)cc1 |
| InChI | InChI=1S/C25H24FN5O.C24H27FN6.C24H22FN5O.C23H25FN6/c1-2-14-27-25-28-15-13-21(29-25)24-23(17-5-7-18(26)8-6-17)30-22-12-10-19(31(22)24)9-11-20-4-3-16-32-20;25-17-7-5-16(6-8-17)22-23(20-11-12-26-24(28-20)27-18-3-1-4-18)31-19(9-10-21(31)29-22)15-30-13-2-14-30;1-2-26-24-27-14-13-20(28-24)23-22(16-5-7-17(25)8-6-16)29-21-12-10-18(30(21)23)9-11-19-4-3-15-31-19;24-16-4-2-15(3-5-16)21-22(19-10-11-25-23(27-19)26-17-6-7-17)30-18(8-9-20(30)28-21)14-29-12-1-13-29/h3-9,11,13,15-16,19H,2,10,12,14H2,1H3,(H,27,28,29);5-8,11-12,18-19H,1-4,9-10,13-15H2,(H,26,27,28);3-9,11,13-15,18H,2,10,12H2,1H3,(H,26,27,28);2-5,10-11,17-18H,1,6-9,12-14H2,(H,25,26,27)/b11-9+;;11-9+; |
| InChIKey | GXZPRMLSPKRJBX-UAFOEGGISA-N |
| XLogP | 19.35 |
| TPSA | 255.28 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 24 |
| Rotatable Bonds | 25 |
| Heavy Atoms | 124 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1667.98 |
| LogP ≤ 5 | 19.35 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 24 |
Frequently Asked Questions
What is the IUPAC name of 4-[5-(azetidin-1-ylmethyl)-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-cyclobutylpyrimidin-2-amine;4-[5-(azetidin-1-ylmethyl)-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-cyclopropylpyrimidin-2-amine;N-ethyl-4-[2-(4-fluorophenyl)-5-[(E)-2-(furan-2-yl)ethenyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-amine;4-[2-(4-fluorophenyl)-5-[(E)-2-(furan-2-yl)ethenyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-propylpyrimidin-2-amine?
The IUPAC name of 4-[5-(azetidin-1-ylmethyl)-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-cyclobutylpyrimidin-2-amine;4-[5-(azetidin-1-ylmethyl)-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-cyclopropylpyrimidin-2-amine;N-ethyl-4-[2-(4-fluorophenyl)-5-[(E)-2-(furan-2-yl)ethenyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-amine;4-[2-(4-fluorophenyl)-5-[(E)-2-(furan-2-yl)ethenyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-propylpyrimidin-2-amine (CID 158400120) is 4-[5-(azetidin-1-ylmethyl)-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-cyclobutylpyrimidin-2-amine;4-[5-(azetidin-1-ylmethyl)-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-cyclopropylpyrimidin-2-amine;N-ethyl-4-[2-(4-fluorophenyl)-5-[(E)-2-(furan-2-yl)ethenyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-amine;4-[2-(4-fluorophenyl)-5-[(E)-2-(furan-2-yl)ethenyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-propylpyrimidin-2-amine.
What is the SMILES notation for 4-[5-(azetidin-1-ylmethyl)-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-cyclobutylpyrimidin-2-amine;4-[5-(azetidin-1-ylmethyl)-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-cyclopropylpyrimidin-2-amine;N-ethyl-4-[2-(4-fluorophenyl)-5-[(E)-2-(furan-2-yl)ethenyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-amine;4-[2-(4-fluorophenyl)-5-[(E)-2-(furan-2-yl)ethenyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-propylpyrimidin-2-amine?
The canonical SMILES for 4-[5-(azetidin-1-ylmethyl)-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-cyclobutylpyrimidin-2-amine;4-[5-(azetidin-1-ylmethyl)-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-cyclopropylpyrimidin-2-amine;N-ethyl-4-[2-(4-fluorophenyl)-5-[(E)-2-(furan-2-yl)ethenyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-amine;4-[2-(4-fluorophenyl)-5-[(E)-2-(furan-2-yl)ethenyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-propylpyrimidin-2-amine is CCCNc1nccc(-c2c(-c3ccc(F)cc3)nc3n2C(/C=C/c2ccco2)CC3)n1.CCNc1nccc(-c2c(-c3ccc(F)cc3)nc3n2C(/C=C/c2ccco2)CC3)n1.Fc1ccc(-c2nc3n(c2-c2ccnc(NC4CC4)n2)C(CN2CCC2)CC3)cc1.Fc1ccc(-c2nc3n(c2-c2ccnc(NC4CCC4)n2)C(CN2CCC2)CC3)cc1.
What is the InChIKey of 4-[5-(azetidin-1-ylmethyl)-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-cyclobutylpyrimidin-2-amine;4-[5-(azetidin-1-ylmethyl)-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-cyclopropylpyrimidin-2-amine;N-ethyl-4-[2-(4-fluorophenyl)-5-[(E)-2-(furan-2-yl)ethenyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-amine;4-[2-(4-fluorophenyl)-5-[(E)-2-(furan-2-yl)ethenyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-propylpyrimidin-2-amine?
The InChIKey is GXZPRMLSPKRJBX-UAFOEGGISA-N. The full InChI is InChI=1S/C25H24FN5O.C24H27FN6.C24H22FN5O.C23H25FN6/c1-2-14-27-25-28-15-13-21(29-25)24-23(17-5-7-18(26)8-6-17)30-22-12-10-19(31(22)24)9-11-20-4-3-16-32-20;25-17-7-5-16(6-8-17)22-23(20-11-12-26-24(28-20)27-18-3-1-4-18)31-19(9-10-21(31)29-22)15-30-13-2-14-30;1-2-26-24-27-14-13-20(28-24)23-22(16-5-7-17(25)8-6-16)29-21-12-10-18(30(21)23)9-11-19-4-3-15-31-19;24-16-4-2-15(3-5-16)21-22(19-10-11-25-23(27-19)26-17-6-7-17)30-18(8-9-20(30)28-21)14-29-12-1-13-29/h3-9,11,13,15-16,19H,2,10,12,14H2,1H3,(H,27,28,29);5-8,11-12,18-19H,1-4,9-10,13-15H2,(H,26,27,28);3-9,11,13-15,18H,2,10,12H2,1H3,(H,26,27,28);2-5,10-11,17-18H,1,6-9,12-14H2,(H,25,26,27)/b11-9+;;11-9+;.
What are the key properties of 4-[5-(azetidin-1-ylmethyl)-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-cyclobutylpyrimidin-2-amine;4-[5-(azetidin-1-ylmethyl)-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-cyclopropylpyrimidin-2-amine;N-ethyl-4-[2-(4-fluorophenyl)-5-[(E)-2-(furan-2-yl)ethenyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-amine;4-[2-(4-fluorophenyl)-5-[(E)-2-(furan-2-yl)ethenyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-propylpyrimidin-2-amine?
4-[5-(azetidin-1-ylmethyl)-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-cyclobutylpyrimidin-2-amine;4-[5-(azetidin-1-ylmethyl)-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-cyclopropylpyrimidin-2-amine;N-ethyl-4-[2-(4-fluorophenyl)-5-[(E)-2-(furan-2-yl)ethenyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-amine;4-[2-(4-fluorophenyl)-5-[(E)-2-(furan-2-yl)ethenyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-propylpyrimidin-2-amine has a molecular weight of 1667.98 g/mol, XLogP of 19.35, 25 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(azetidin-1-ylmethyl)-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-cyclobutylpyrimidin-2-amine;4-[5-(azetidin-1-ylmethyl)-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-cyclopropylpyrimidin-2-amine;N-ethyl-4-[2-(4-fluorophenyl)-5-[(E)-2-(furan-2-yl)ethenyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-amine;4-[2-(4-fluorophenyl)-5-[(E)-2-(furan-2-yl)ethenyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-propylpyrimidin-2-amine is sourced from PubChem (CID 158400120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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- PubChem CID 158400120 — identifiers, structure, computed properties (public domain)
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