N-(3,3-difluorocyclobutyl)-5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;3-[2-[[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]ethyl]-1,3-oxazolidin-2-one;N'-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]butane-1,4-diamine;N'-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]propane-1,3-diamine
C88H95F2N31O2 — CID 157415743
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACN-(3,3-difluorocyclobutyl)-5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;3-[2-[[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]ethyl]-1,3-oxazolidin-2-one;N'-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]butane-1,4-diamine;N'-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]propane-1,3-diamine
SMILESCn1cc(-c2cccc(-c3ncc(-c4ccn(C)n4)c(NC4CC(F)(F)C4)n3)c2)cn1.Cn1cc(-c2cccc(-c3ncc(-c4ccn(C)n4)c(NCCN4CCOC4=O)n3)c2)cn1.Cn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(NCCCCN)n3)c2)cn1.Cn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(NCCCN)n3)c2)cn1
InChIInChI=1S/C23H24N8O2.C22H21F2N7.C22H26N8.C21H24N8/c1-29-8-6-20(28-29)19-14-25-21(27-22(19)24-7-9-31-10-11-33-23(31)32)17-5-3-4-16(12-17)18-13-26-30(2)15-18;1-30-7-6-19(29-30)18-12-25-20(28-21(18)27-17-9-22(23,24)10-17)15-5-3-4-14(8-15)16-11-26-31(2)13-16;1-29-14-18(11-26-29)16-6-5-7-17(10-16)21-25-13-20(19-12-27-30(2)15-19)22(28-21)24-9-4-3-8-23;1-28-13-17(10-25-28)15-5-3-6-16(9-15)20-24-12-19(18-11-26-29(2)14-18)21(27-20)23-8-4-7-22/h3-6,8,12-15H,7,9-11H2,1-2H3,(H,24,25,27);3-8,11-13,17H,9-10H2,1-2H3,(H,25,27,28);5-7,10-15H,3-4,8-9,23H2,1-2H3,(H,24,25,28);3,5-6,9-14H,4,7-8,22H2,1-2H3,(H,23,24,27)
InChIKeyBOVBSRZACARGFE-UHFFFAOYSA-N
MW1656.94 g/mol
LogP12.76
Rot. Bonds27
About N-(3,3-difluorocyclobutyl)-5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;3-[2-[[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]ethyl]-1,3-oxazolidin-2-one;N'-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]butane-1,4-diamine;N'-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]propane-1,3-diamine
N-(3,3-difluorocyclobutyl)-5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;3-[2-[[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]ethyl]-1,3-oxazolidin-2-one;N'-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]butane-1,4-diamine;N'-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]propane-1,3-diamine (PubChem CID 157415743) has the molecular formula C88H95F2N31O2 and a molecular weight of 1656.94 g/mol. Its IUPAC name is N-(3,3-difluorocyclobutyl)-5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;3-[2-[[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]ethyl]-1,3-oxazolidin-2-one;N'-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]butane-1,4-diamine;N'-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]propane-1,3-diamine.
Molecular Properties
| Compound Name | N-(3,3-difluorocyclobutyl)-5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;3-[2-[[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]ethyl]-1,3-oxazolidin-2-one;N'-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]butane-1,4-diamine;N'-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]propane-1,3-diamine |
|---|---|
| PubChem CID | 157415743 |
| Molecular Formula | C88H95F2N31O2 |
| Molecular Weight | 1656.94 g/mol |
| Exact Mass | 1655.83 |
| IUPAC Name | N-(3,3-difluorocyclobutyl)-5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;3-[2-[[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]ethyl]-1,3-oxazolidin-2-one;N'-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]butane-1,4-diamine;N'-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]propane-1,3-diamine |
| SMILES | Cn1cc(-c2cccc(-c3ncc(-c4ccn(C)n4)c(NC4CC(F)(F)C4)n3)c2)cn1.Cn1cc(-c2cccc(-c3ncc(-c4ccn(C)n4)c(NCCN4CCOC4=O)n3)c2)cn1.Cn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(NCCCCN)n3)c2)cn1.Cn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(NCCCN)n3)c2)cn1 |
| InChI | InChI=1S/C23H24N8O2.C22H21F2N7.C22H26N8.C21H24N8/c1-29-8-6-20(28-29)19-14-25-21(27-22(19)24-7-9-31-10-11-33-23(31)32)17-5-3-4-16(12-17)18-13-26-30(2)15-18;1-30-7-6-19(29-30)18-12-25-20(28-21(18)27-17-9-22(23,24)10-17)15-5-3-4-14(8-15)16-11-26-31(2)13-16;1-29-14-18(11-26-29)16-6-5-7-17(10-16)21-25-13-20(19-12-27-30(2)15-19)22(28-21)24-9-4-3-8-23;1-28-13-17(10-25-28)15-5-3-6-16(9-15)20-24-12-19(18-11-26-29(2)14-18)21(27-20)23-8-4-7-22/h3-6,8,12-15H,7,9-11H2,1-2H3,(H,24,25,27);3-8,11-13,17H,9-10H2,1-2H3,(H,25,27,28);5-7,10-15H,3-4,8-9,23H2,1-2H3,(H,24,25,28);3,5-6,9-14H,4,7-8,22H2,1-2H3,(H,23,24,27) |
| InChIKey | BOVBSRZACARGFE-UHFFFAOYSA-N |
| XLogP | 12.76 |
| TPSA | 375.38 Ų |
| H-Bond Donors | 6 |
| H-Bond Acceptors | 32 |
| Rotatable Bonds | 27 |
| Heavy Atoms | 123 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1656.94 |
| LogP ≤ 5 | 12.76 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 32 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of N-(3,3-difluorocyclobutyl)-5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;3-[2-[[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]ethyl]-1,3-oxazolidin-2-one;N'-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]butane-1,4-diamine;N'-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]propane-1,3-diamine?
The IUPAC name of N-(3,3-difluorocyclobutyl)-5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;3-[2-[[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]ethyl]-1,3-oxazolidin-2-one;N'-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]butane-1,4-diamine;N'-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]propane-1,3-diamine (CID 157415743) is N-(3,3-difluorocyclobutyl)-5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;3-[2-[[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]ethyl]-1,3-oxazolidin-2-one;N'-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]butane-1,4-diamine;N'-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]propane-1,3-diamine.
What is the SMILES notation for N-(3,3-difluorocyclobutyl)-5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;3-[2-[[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]ethyl]-1,3-oxazolidin-2-one;N'-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]butane-1,4-diamine;N'-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]propane-1,3-diamine?
The canonical SMILES for N-(3,3-difluorocyclobutyl)-5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;3-[2-[[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]ethyl]-1,3-oxazolidin-2-one;N'-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]butane-1,4-diamine;N'-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]propane-1,3-diamine is Cn1cc(-c2cccc(-c3ncc(-c4ccn(C)n4)c(NC4CC(F)(F)C4)n3)c2)cn1.Cn1cc(-c2cccc(-c3ncc(-c4ccn(C)n4)c(NCCN4CCOC4=O)n3)c2)cn1.Cn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(NCCCCN)n3)c2)cn1.Cn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(NCCCN)n3)c2)cn1.
What is the InChIKey of N-(3,3-difluorocyclobutyl)-5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;3-[2-[[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]ethyl]-1,3-oxazolidin-2-one;N'-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]butane-1,4-diamine;N'-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]propane-1,3-diamine?
The InChIKey is BOVBSRZACARGFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N8O2.C22H21F2N7.C22H26N8.C21H24N8/c1-29-8-6-20(28-29)19-14-25-21(27-22(19)24-7-9-31-10-11-33-23(31)32)17-5-3-4-16(12-17)18-13-26-30(2)15-18;1-30-7-6-19(29-30)18-12-25-20(28-21(18)27-17-9-22(23,24)10-17)15-5-3-4-14(8-15)16-11-26-31(2)13-16;1-29-14-18(11-26-29)16-6-5-7-17(10-16)21-25-13-20(19-12-27-30(2)15-19)22(28-21)24-9-4-3-8-23;1-28-13-17(10-25-28)15-5-3-6-16(9-15)20-24-12-19(18-11-26-29(2)14-18)21(27-20)23-8-4-7-22/h3-6,8,12-15H,7,9-11H2,1-2H3,(H,24,25,27);3-8,11-13,17H,9-10H2,1-2H3,(H,25,27,28);5-7,10-15H,3-4,8-9,23H2,1-2H3,(H,24,25,28);3,5-6,9-14H,4,7-8,22H2,1-2H3,(H,23,24,27).
What are the key properties of N-(3,3-difluorocyclobutyl)-5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;3-[2-[[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]ethyl]-1,3-oxazolidin-2-one;N'-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]butane-1,4-diamine;N'-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]propane-1,3-diamine?
N-(3,3-difluorocyclobutyl)-5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;3-[2-[[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]ethyl]-1,3-oxazolidin-2-one;N'-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]butane-1,4-diamine;N'-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]propane-1,3-diamine has a molecular weight of 1656.94 g/mol, XLogP of 12.76, 27 rotatable bonds, 6 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-difluorocyclobutyl)-5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;3-[2-[[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]ethyl]-1,3-oxazolidin-2-one;N'-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]butane-1,4-diamine;N'-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]propane-1,3-diamine is sourced from PubChem (CID 157415743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 157415743 — identifiers, structure, computed properties (public domain)
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