3-benzyl-3-azabicyclo[3.1.0]hexan-6-amine;4-N-(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)-6-N-(3,4-difluorophenyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidine-4,6-diamine;3-benzyl-N-[6-chloro-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-amine;4,6-dichloro-2-(3,5-dimethylpyrazol-1-yl)pyrimidine;N-(2,4-difluorophenyl)formamide
C76H79Cl3F4N20O — CID 158817198
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC3-benzyl-3-azabicyclo[3.1.0]hexan-6-amine;4-N-(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)-6-N-(3,4-difluorophenyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidine-4,6-diamine;3-benzyl-N-[6-chloro-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-amine;4,6-dichloro-2-(3,5-dimethylpyrazol-1-yl)pyrimidine;N-(2,4-difluorophenyl)formamide
SMILESCc1cc(C)n(-c2nc(Cl)cc(Cl)n2)n1.Cc1cc(C)n(-c2nc(Cl)cc(NC3C4CN(Cc5ccccc5)CC43)n2)n1.Cc1cc(C)n(-c2nc(Nc3ccc(F)c(F)c3)cc(NC3C4CN(Cc5ccccc5)CC43)n2)n1.NC1C2CN(Cc3ccccc3)CC12.O=CNc1ccc(F)cc1F
InChIInChI=1S/C27H27F2N7.C21H23ClN6.C12H16N2.C9H8Cl2N4.C7H5F2NO/c1-16-10-17(2)36(34-16)27-32-24(30-19-8-9-22(28)23(29)11-19)12-25(33-27)31-26-20-14-35(15-21(20)26)13-18-6-4-3-5-7-18;1-13-8-14(2)28(26-13)21-23-18(22)9-19(25-21)24-20-16-11-27(12-17(16)20)10-15-6-4-3-5-7-15;13-12-10-7-14(8-11(10)12)6-9-4-2-1-3-5-9;1-5-3-6(2)15(14-5)9-12-7(10)4-8(11)13-9;8-5-1-2-7(10-4-11)6(9)3-5/h3-12,20-21,26H,13-15H2,1-2H3,(H2,30,31,32,33);3-9,16-17,20H,10-12H2,1-2H3,(H,23,24,25);1-5,10-12H,6-8,13H2;3-4H,1-2H3;1-4H,(H,10,11)
InChIKeyIVKKBVIZVYDKBX-UHFFFAOYSA-N
MW1470.96 g/mol
LogP13.51
Rot. Bonds17
About 3-benzyl-3-azabicyclo[3.1.0]hexan-6-amine;4-N-(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)-6-N-(3,4-difluorophenyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidine-4,6-diamine;3-benzyl-N-[6-chloro-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-amine;4,6-dichloro-2-(3,5-dimethylpyrazol-1-yl)pyrimidine;N-(2,4-difluorophenyl)formamide
3-benzyl-3-azabicyclo[3.1.0]hexan-6-amine;4-N-(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)-6-N-(3,4-difluorophenyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidine-4,6-diamine;3-benzyl-N-[6-chloro-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-amine;4,6-dichloro-2-(3,5-dimethylpyrazol-1-yl)pyrimidine;N-(2,4-difluorophenyl)formamide (PubChem CID 158817198) has the molecular formula C76H79Cl3F4N20O and a molecular weight of 1470.96 g/mol. Its IUPAC name is 3-benzyl-3-azabicyclo[3.1.0]hexan-6-amine;4-N-(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)-6-N-(3,4-difluorophenyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidine-4,6-diamine;3-benzyl-N-[6-chloro-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-amine;4,6-dichloro-2-(3,5-dimethylpyrazol-1-yl)pyrimidine;N-(2,4-difluorophenyl)formamide.
Molecular Properties
| Compound Name | 3-benzyl-3-azabicyclo[3.1.0]hexan-6-amine;4-N-(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)-6-N-(3,4-difluorophenyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidine-4,6-diamine;3-benzyl-N-[6-chloro-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-amine;4,6-dichloro-2-(3,5-dimethylpyrazol-1-yl)pyrimidine;N-(2,4-difluorophenyl)formamide |
|---|---|
| PubChem CID | 158817198 |
| Molecular Formula | C76H79Cl3F4N20O |
| Molecular Weight | 1470.96 g/mol |
| Exact Mass | 1468.57 |
| IUPAC Name | 3-benzyl-3-azabicyclo[3.1.0]hexan-6-amine;4-N-(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)-6-N-(3,4-difluorophenyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidine-4,6-diamine;3-benzyl-N-[6-chloro-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-amine;4,6-dichloro-2-(3,5-dimethylpyrazol-1-yl)pyrimidine;N-(2,4-difluorophenyl)formamide |
| SMILES | Cc1cc(C)n(-c2nc(Cl)cc(Cl)n2)n1.Cc1cc(C)n(-c2nc(Cl)cc(NC3C4CN(Cc5ccccc5)CC43)n2)n1.Cc1cc(C)n(-c2nc(Nc3ccc(F)c(F)c3)cc(NC3C4CN(Cc5ccccc5)CC43)n2)n1.NC1C2CN(Cc3ccccc3)CC12.O=CNc1ccc(F)cc1F |
| InChI | InChI=1S/C27H27F2N7.C21H23ClN6.C12H16N2.C9H8Cl2N4.C7H5F2NO/c1-16-10-17(2)36(34-16)27-32-24(30-19-8-9-22(28)23(29)11-19)12-25(33-27)31-26-20-14-35(15-21(20)26)13-18-6-4-3-5-7-18;1-13-8-14(2)28(26-13)21-23-18(22)9-19(25-21)24-20-16-11-27(12-17(16)20)10-15-6-4-3-5-7-15;13-12-10-7-14(8-11(10)12)6-9-4-2-1-3-5-9;1-5-3-6(2)15(14-5)9-12-7(10)4-8(11)13-9;8-5-1-2-7(10-4-11)6(9)3-5/h3-12,20-21,26H,13-15H2,1-2H3,(H2,30,31,32,33);3-9,16-17,20H,10-12H2,1-2H3,(H,23,24,25);1-5,10-12H,6-8,13H2;3-4H,1-2H3;1-4H,(H,10,11) |
| InChIKey | IVKKBVIZVYDKBX-UHFFFAOYSA-N |
| XLogP | 13.51 |
| TPSA | 231.73 Ų |
| H-Bond Donors | 5 |
| H-Bond Acceptors | 20 |
| Rotatable Bonds | 17 |
| Heavy Atoms | 104 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1470.96 |
| LogP ≤ 5 | 13.51 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 20 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 3-benzyl-3-azabicyclo[3.1.0]hexan-6-amine;4-N-(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)-6-N-(3,4-difluorophenyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidine-4,6-diamine;3-benzyl-N-[6-chloro-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-amine;4,6-dichloro-2-(3,5-dimethylpyrazol-1-yl)pyrimidine;N-(2,4-difluorophenyl)formamide?
The IUPAC name of 3-benzyl-3-azabicyclo[3.1.0]hexan-6-amine;4-N-(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)-6-N-(3,4-difluorophenyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidine-4,6-diamine;3-benzyl-N-[6-chloro-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-amine;4,6-dichloro-2-(3,5-dimethylpyrazol-1-yl)pyrimidine;N-(2,4-difluorophenyl)formamide (CID 158817198) is 3-benzyl-3-azabicyclo[3.1.0]hexan-6-amine;4-N-(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)-6-N-(3,4-difluorophenyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidine-4,6-diamine;3-benzyl-N-[6-chloro-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-amine;4,6-dichloro-2-(3,5-dimethylpyrazol-1-yl)pyrimidine;N-(2,4-difluorophenyl)formamide.
What is the SMILES notation for 3-benzyl-3-azabicyclo[3.1.0]hexan-6-amine;4-N-(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)-6-N-(3,4-difluorophenyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidine-4,6-diamine;3-benzyl-N-[6-chloro-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-amine;4,6-dichloro-2-(3,5-dimethylpyrazol-1-yl)pyrimidine;N-(2,4-difluorophenyl)formamide?
The canonical SMILES for 3-benzyl-3-azabicyclo[3.1.0]hexan-6-amine;4-N-(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)-6-N-(3,4-difluorophenyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidine-4,6-diamine;3-benzyl-N-[6-chloro-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-amine;4,6-dichloro-2-(3,5-dimethylpyrazol-1-yl)pyrimidine;N-(2,4-difluorophenyl)formamide is Cc1cc(C)n(-c2nc(Cl)cc(Cl)n2)n1.Cc1cc(C)n(-c2nc(Cl)cc(NC3C4CN(Cc5ccccc5)CC43)n2)n1.Cc1cc(C)n(-c2nc(Nc3ccc(F)c(F)c3)cc(NC3C4CN(Cc5ccccc5)CC43)n2)n1.NC1C2CN(Cc3ccccc3)CC12.O=CNc1ccc(F)cc1F.
What is the InChIKey of 3-benzyl-3-azabicyclo[3.1.0]hexan-6-amine;4-N-(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)-6-N-(3,4-difluorophenyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidine-4,6-diamine;3-benzyl-N-[6-chloro-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-amine;4,6-dichloro-2-(3,5-dimethylpyrazol-1-yl)pyrimidine;N-(2,4-difluorophenyl)formamide?
The InChIKey is IVKKBVIZVYDKBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F2N7.C21H23ClN6.C12H16N2.C9H8Cl2N4.C7H5F2NO/c1-16-10-17(2)36(34-16)27-32-24(30-19-8-9-22(28)23(29)11-19)12-25(33-27)31-26-20-14-35(15-21(20)26)13-18-6-4-3-5-7-18;1-13-8-14(2)28(26-13)21-23-18(22)9-19(25-21)24-20-16-11-27(12-17(16)20)10-15-6-4-3-5-7-15;13-12-10-7-14(8-11(10)12)6-9-4-2-1-3-5-9;1-5-3-6(2)15(14-5)9-12-7(10)4-8(11)13-9;8-5-1-2-7(10-4-11)6(9)3-5/h3-12,20-21,26H,13-15H2,1-2H3,(H2,30,31,32,33);3-9,16-17,20H,10-12H2,1-2H3,(H,23,24,25);1-5,10-12H,6-8,13H2;3-4H,1-2H3;1-4H,(H,10,11).
What are the key properties of 3-benzyl-3-azabicyclo[3.1.0]hexan-6-amine;4-N-(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)-6-N-(3,4-difluorophenyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidine-4,6-diamine;3-benzyl-N-[6-chloro-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-amine;4,6-dichloro-2-(3,5-dimethylpyrazol-1-yl)pyrimidine;N-(2,4-difluorophenyl)formamide?
3-benzyl-3-azabicyclo[3.1.0]hexan-6-amine;4-N-(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)-6-N-(3,4-difluorophenyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidine-4,6-diamine;3-benzyl-N-[6-chloro-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-amine;4,6-dichloro-2-(3,5-dimethylpyrazol-1-yl)pyrimidine;N-(2,4-difluorophenyl)formamide has a molecular weight of 1470.96 g/mol, XLogP of 13.51, 17 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-3-azabicyclo[3.1.0]hexan-6-amine;4-N-(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)-6-N-(3,4-difluorophenyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidine-4,6-diamine;3-benzyl-N-[6-chloro-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-amine;4,6-dichloro-2-(3,5-dimethylpyrazol-1-yl)pyrimidine;N-(2,4-difluorophenyl)formamide is sourced from PubChem (CID 158817198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158817198 — identifiers, structure, computed properties (public domain)
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