1-[4-[5-amino-6-[5-[4-[(1S)-1-aminoethyl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-pyridinyl]cyclobutane-1-carbonitrile;2-[4-[5-amino-6-[5-[4-[(1S)-1-aminoethyl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile;4-[4-[5-amino-6-[3-[4-[2-[(3S)-oxolan-3-yl]ethyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-yl]-2-pyridinyl]oxane-4-carbonitrile;2-[4-[5-amino-6-[3-(4-piperazin-2-ylphenyl)-1,2-oxazol-5-yl]pyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile
C103H100N30O6 — CID 159639667
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC1-[4-[5-amino-6-[5-[4-[(1S)-1-aminoethyl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-pyridinyl]cyclobutane-1-carbonitrile;2-[4-[5-amino-6-[5-[4-[(1S)-1-aminoethyl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile;4-[4-[5-amino-6-[3-[4-[2-[(3S)-oxolan-3-yl]ethyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-yl]-2-pyridinyl]oxane-4-carbonitrile;2-[4-[5-amino-6-[3-(4-piperazin-2-ylphenyl)-1,2-oxazol-5-yl]pyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile
SMILESCC(C)(C#N)c1cc(-c2cnc(N)c(-c3cc(-c4ccc(C5CNCCN5)cc4)no3)n2)ccn1.C[C@H](N)c1ccc(-c2nnc(-c3nc(-c4ccnc(C(C)(C)C#N)c4)cnc3N)o2)cc1.C[C@H](N)c1ccc(-c2nnc(-c3nc(-c4ccnc(C5(C#N)CCC5)c4)cnc3N)o2)cc1.N#CC1(c2cc(-c3cnc(N)c(-c4cc(-c5ccc(CC[C@H]6CCOC6)cc5)no4)n3)ccn2)CCOCC1
InChIInChI=1S/C30H30N6O3.C26H26N8O.C24H22N8O.C23H22N8O/c31-19-30(9-13-37-14-10-30)27-15-23(7-11-33-27)25-17-34-29(32)28(35-25)26-16-24(36-39-26)22-5-3-20(4-6-22)1-2-21-8-12-38-18-21;1-26(2,15-27)23-11-18(7-8-31-23)21-14-32-25(28)24(33-21)22-12-19(34-35-22)16-3-5-17(6-4-16)20-13-29-9-10-30-20;1-14(26)15-3-5-16(6-4-15)22-31-32-23(33-22)20-21(27)29-12-18(30-20)17-7-10-28-19(11-17)24(13-25)8-2-9-24;1-13(25)14-4-6-15(7-5-14)21-30-31-22(32-21)19-20(26)28-11-17(29-19)16-8-9-27-18(10-16)23(2,3)12-24/h3-7,11,15-17,21H,1-2,8-10,12-14,18H2,(H2,32,34);3-8,11-12,14,20,29-30H,9-10,13H2,1-2H3,(H2,28,32);3-7,10-12,14H,2,8-9,26H2,1H3,(H2,27,29);4-11,13H,25H2,1-3H3,(H2,26,28)/t21-;;14-;13-/m0.00/s1
InChIKeyMQEOPITYYFMYEI-WGPKSFTMSA-N
MW1854.14 g/mol
LogP15.92
Rot. Bonds22
About 1-[4-[5-amino-6-[5-[4-[(1S)-1-aminoethyl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-pyridinyl]cyclobutane-1-carbonitrile;2-[4-[5-amino-6-[5-[4-[(1S)-1-aminoethyl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile;4-[4-[5-amino-6-[3-[4-[2-[(3S)-oxolan-3-yl]ethyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-yl]-2-pyridinyl]oxane-4-carbonitrile;2-[4-[5-amino-6-[3-(4-piperazin-2-ylphenyl)-1,2-oxazol-5-yl]pyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile
1-[4-[5-amino-6-[5-[4-[(1S)-1-aminoethyl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-pyridinyl]cyclobutane-1-carbonitrile;2-[4-[5-amino-6-[5-[4-[(1S)-1-aminoethyl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile;4-[4-[5-amino-6-[3-[4-[2-[(3S)-oxolan-3-yl]ethyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-yl]-2-pyridinyl]oxane-4-carbonitrile;2-[4-[5-amino-6-[3-(4-piperazin-2-ylphenyl)-1,2-oxazol-5-yl]pyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile (PubChem CID 159639667) has the molecular formula C103H100N30O6 and a molecular weight of 1854.14 g/mol. Its IUPAC name is 1-[4-[5-amino-6-[5-[4-[(1S)-1-aminoethyl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-pyridinyl]cyclobutane-1-carbonitrile;2-[4-[5-amino-6-[5-[4-[(1S)-1-aminoethyl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile;4-[4-[5-amino-6-[3-[4-[2-[(3S)-oxolan-3-yl]ethyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-yl]-2-pyridinyl]oxane-4-carbonitrile;2-[4-[5-amino-6-[3-(4-piperazin-2-ylphenyl)-1,2-oxazol-5-yl]pyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile.
Molecular Properties
| Compound Name | 1-[4-[5-amino-6-[5-[4-[(1S)-1-aminoethyl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-pyridinyl]cyclobutane-1-carbonitrile;2-[4-[5-amino-6-[5-[4-[(1S)-1-aminoethyl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile;4-[4-[5-amino-6-[3-[4-[2-[(3S)-oxolan-3-yl]ethyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-yl]-2-pyridinyl]oxane-4-carbonitrile;2-[4-[5-amino-6-[3-(4-piperazin-2-ylphenyl)-1,2-oxazol-5-yl]pyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile |
|---|---|
| PubChem CID | 159639667 |
| Molecular Formula | C103H100N30O6 |
| Molecular Weight | 1854.14 g/mol |
| Exact Mass | 1852.84 |
| IUPAC Name | 1-[4-[5-amino-6-[5-[4-[(1S)-1-aminoethyl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-pyridinyl]cyclobutane-1-carbonitrile;2-[4-[5-amino-6-[5-[4-[(1S)-1-aminoethyl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile;4-[4-[5-amino-6-[3-[4-[2-[(3S)-oxolan-3-yl]ethyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-yl]-2-pyridinyl]oxane-4-carbonitrile;2-[4-[5-amino-6-[3-(4-piperazin-2-ylphenyl)-1,2-oxazol-5-yl]pyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile |
| SMILES | CC(C)(C#N)c1cc(-c2cnc(N)c(-c3cc(-c4ccc(C5CNCCN5)cc4)no3)n2)ccn1.C[C@H](N)c1ccc(-c2nnc(-c3nc(-c4ccnc(C(C)(C)C#N)c4)cnc3N)o2)cc1.C[C@H](N)c1ccc(-c2nnc(-c3nc(-c4ccnc(C5(C#N)CCC5)c4)cnc3N)o2)cc1.N#CC1(c2cc(-c3cnc(N)c(-c4cc(-c5ccc(CC[C@H]6CCOC6)cc5)no4)n3)ccn2)CCOCC1 |
| InChI | InChI=1S/C30H30N6O3.C26H26N8O.C24H22N8O.C23H22N8O/c31-19-30(9-13-37-14-10-30)27-15-23(7-11-33-27)25-17-34-29(32)28(35-25)26-16-24(36-39-26)22-5-3-20(4-6-22)1-2-21-8-12-38-18-21;1-26(2,15-27)23-11-18(7-8-31-23)21-14-32-25(28)24(33-21)22-12-19(34-35-22)16-3-5-17(6-4-16)20-13-29-9-10-30-20;1-14(26)15-3-5-16(6-4-15)22-31-32-23(33-22)20-21(27)29-12-18(30-20)17-7-10-28-19(11-17)24(13-25)8-2-9-24;1-13(25)14-4-6-15(7-5-14)21-30-31-22(32-21)19-20(26)28-11-17(29-19)16-8-9-27-18(10-16)23(2,3)12-24/h3-7,11,15-17,21H,1-2,8-10,12-14,18H2,(H2,32,34);3-8,11-12,14,20,29-30H,9-10,13H2,1-2H3,(H2,28,32);3-7,10-12,14H,2,8-9,26H2,1H3,(H2,27,29);4-11,13H,25H2,1-3H3,(H2,26,28)/t21-;;14-;13-/m0.00/s1 |
| InChIKey | MQEOPITYYFMYEI-WGPKSFTMSA-N |
| XLogP | 15.92 |
| TPSA | 578.38 Ų |
| H-Bond Donors | 8 |
| H-Bond Acceptors | 36 |
| Rotatable Bonds | 22 |
| Heavy Atoms | 139 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1854.14 |
| LogP ≤ 5 | 15.92 |
| H-Bond Donors ≤ 5 | 8 |
| H-Bond Acceptors ≤ 10 | 36 |
Frequently Asked Questions
What is the IUPAC name of 1-[4-[5-amino-6-[5-[4-[(1S)-1-aminoethyl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-pyridinyl]cyclobutane-1-carbonitrile;2-[4-[5-amino-6-[5-[4-[(1S)-1-aminoethyl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile;4-[4-[5-amino-6-[3-[4-[2-[(3S)-oxolan-3-yl]ethyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-yl]-2-pyridinyl]oxane-4-carbonitrile;2-[4-[5-amino-6-[3-(4-piperazin-2-ylphenyl)-1,2-oxazol-5-yl]pyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile?
The IUPAC name of 1-[4-[5-amino-6-[5-[4-[(1S)-1-aminoethyl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-pyridinyl]cyclobutane-1-carbonitrile;2-[4-[5-amino-6-[5-[4-[(1S)-1-aminoethyl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile;4-[4-[5-amino-6-[3-[4-[2-[(3S)-oxolan-3-yl]ethyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-yl]-2-pyridinyl]oxane-4-carbonitrile;2-[4-[5-amino-6-[3-(4-piperazin-2-ylphenyl)-1,2-oxazol-5-yl]pyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile (CID 159639667) is 1-[4-[5-amino-6-[5-[4-[(1S)-1-aminoethyl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-pyridinyl]cyclobutane-1-carbonitrile;2-[4-[5-amino-6-[5-[4-[(1S)-1-aminoethyl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile;4-[4-[5-amino-6-[3-[4-[2-[(3S)-oxolan-3-yl]ethyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-yl]-2-pyridinyl]oxane-4-carbonitrile;2-[4-[5-amino-6-[3-(4-piperazin-2-ylphenyl)-1,2-oxazol-5-yl]pyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile.
What is the SMILES notation for 1-[4-[5-amino-6-[5-[4-[(1S)-1-aminoethyl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-pyridinyl]cyclobutane-1-carbonitrile;2-[4-[5-amino-6-[5-[4-[(1S)-1-aminoethyl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile;4-[4-[5-amino-6-[3-[4-[2-[(3S)-oxolan-3-yl]ethyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-yl]-2-pyridinyl]oxane-4-carbonitrile;2-[4-[5-amino-6-[3-(4-piperazin-2-ylphenyl)-1,2-oxazol-5-yl]pyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile?
The canonical SMILES for 1-[4-[5-amino-6-[5-[4-[(1S)-1-aminoethyl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-pyridinyl]cyclobutane-1-carbonitrile;2-[4-[5-amino-6-[5-[4-[(1S)-1-aminoethyl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile;4-[4-[5-amino-6-[3-[4-[2-[(3S)-oxolan-3-yl]ethyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-yl]-2-pyridinyl]oxane-4-carbonitrile;2-[4-[5-amino-6-[3-(4-piperazin-2-ylphenyl)-1,2-oxazol-5-yl]pyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile is CC(C)(C#N)c1cc(-c2cnc(N)c(-c3cc(-c4ccc(C5CNCCN5)cc4)no3)n2)ccn1.C[C@H](N)c1ccc(-c2nnc(-c3nc(-c4ccnc(C(C)(C)C#N)c4)cnc3N)o2)cc1.C[C@H](N)c1ccc(-c2nnc(-c3nc(-c4ccnc(C5(C#N)CCC5)c4)cnc3N)o2)cc1.N#CC1(c2cc(-c3cnc(N)c(-c4cc(-c5ccc(CC[C@H]6CCOC6)cc5)no4)n3)ccn2)CCOCC1.
What is the InChIKey of 1-[4-[5-amino-6-[5-[4-[(1S)-1-aminoethyl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-pyridinyl]cyclobutane-1-carbonitrile;2-[4-[5-amino-6-[5-[4-[(1S)-1-aminoethyl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile;4-[4-[5-amino-6-[3-[4-[2-[(3S)-oxolan-3-yl]ethyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-yl]-2-pyridinyl]oxane-4-carbonitrile;2-[4-[5-amino-6-[3-(4-piperazin-2-ylphenyl)-1,2-oxazol-5-yl]pyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile?
The InChIKey is MQEOPITYYFMYEI-WGPKSFTMSA-N. The full InChI is InChI=1S/C30H30N6O3.C26H26N8O.C24H22N8O.C23H22N8O/c31-19-30(9-13-37-14-10-30)27-15-23(7-11-33-27)25-17-34-29(32)28(35-25)26-16-24(36-39-26)22-5-3-20(4-6-22)1-2-21-8-12-38-18-21;1-26(2,15-27)23-11-18(7-8-31-23)21-14-32-25(28)24(33-21)22-12-19(34-35-22)16-3-5-17(6-4-16)20-13-29-9-10-30-20;1-14(26)15-3-5-16(6-4-15)22-31-32-23(33-22)20-21(27)29-12-18(30-20)17-7-10-28-19(11-17)24(13-25)8-2-9-24;1-13(25)14-4-6-15(7-5-14)21-30-31-22(32-21)19-20(26)28-11-17(29-19)16-8-9-27-18(10-16)23(2,3)12-24/h3-7,11,15-17,21H,1-2,8-10,12-14,18H2,(H2,32,34);3-8,11-12,14,20,29-30H,9-10,13H2,1-2H3,(H2,28,32);3-7,10-12,14H,2,8-9,26H2,1H3,(H2,27,29);4-11,13H,25H2,1-3H3,(H2,26,28)/t21-;;14-;13-/m0.00/s1.
What are the key properties of 1-[4-[5-amino-6-[5-[4-[(1S)-1-aminoethyl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-pyridinyl]cyclobutane-1-carbonitrile;2-[4-[5-amino-6-[5-[4-[(1S)-1-aminoethyl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile;4-[4-[5-amino-6-[3-[4-[2-[(3S)-oxolan-3-yl]ethyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-yl]-2-pyridinyl]oxane-4-carbonitrile;2-[4-[5-amino-6-[3-(4-piperazin-2-ylphenyl)-1,2-oxazol-5-yl]pyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile?
1-[4-[5-amino-6-[5-[4-[(1S)-1-aminoethyl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-pyridinyl]cyclobutane-1-carbonitrile;2-[4-[5-amino-6-[5-[4-[(1S)-1-aminoethyl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile;4-[4-[5-amino-6-[3-[4-[2-[(3S)-oxolan-3-yl]ethyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-yl]-2-pyridinyl]oxane-4-carbonitrile;2-[4-[5-amino-6-[3-(4-piperazin-2-ylphenyl)-1,2-oxazol-5-yl]pyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile has a molecular weight of 1854.14 g/mol, XLogP of 15.92, 22 rotatable bonds, 8 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-amino-6-[5-[4-[(1S)-1-aminoethyl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-pyridinyl]cyclobutane-1-carbonitrile;2-[4-[5-amino-6-[5-[4-[(1S)-1-aminoethyl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile;4-[4-[5-amino-6-[3-[4-[2-[(3S)-oxolan-3-yl]ethyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-yl]-2-pyridinyl]oxane-4-carbonitrile;2-[4-[5-amino-6-[3-(4-piperazin-2-ylphenyl)-1,2-oxazol-5-yl]pyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile is sourced from PubChem (CID 159639667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159639667 — identifiers, structure, computed properties (public domain)
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