5-[4-[2-[5-(4-aminopiperidin-1-yl)-1,2,4-oxadiazol-3-yl]-3-methylbutan-2-yl]phenyl]pyrimidin-2-amine;2-[4-[3-[(1R)-1-[4-(2-aminopyrimidin-5-yl)phenyl]-1-cyclopropylethyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-1-[(3S)-3-methoxypyrrolidin-1-yl]ethanone;1-[[5-[3-[2-[4-(2-aminopyrimidin-5-yl)phenyl]propan-2-yl]-1,2,4-oxadiazol-5-yl]pyrazin-2-yl]amino]-2-methylpropan-2-ol;2-[[5-[3-[2-[4-(2-aminopyrimidin-5-yl)phenyl]propan-2-yl]-1,2,4-oxadiazol-5-yl]pyrazin-2-yl]amino]-2-methylpropan-1-ol

C95H111N31O8 — CID 158880661

About 5-[4-[2-[5-(4-aminopiperidin-1-yl)-1,2,4-oxadiazol-3-yl]-3-methylbutan-2-yl]phenyl]pyrimidin-2-amine;2-[4-[3-[(1R)-1-[4-(2-aminopyrimidin-5-yl)phenyl]-1-cyclopropylethyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-1-[(3S)-3-methoxypyrrolidin-1-yl]ethanone;1-[[5-[3-[2-[4-(2-aminopyrimidin-5-yl)phenyl]propan-2-yl]-1,2,4-oxadiazol-5-yl]pyrazin-2-yl]amino]-2-methylpropan-2-ol;2-[[5-[3-[2-[4-(2-aminopyrimidin-5-yl)phenyl]propan-2-yl]-1,2,4-oxadiazol-5-yl]pyrazin-2-yl]amino]-2-methylpropan-1-ol

5-[4-[2-[5-(4-aminopiperidin-1-yl)-1,2,4-oxadiazol-3-yl]-3-methylbutan-2-yl]phenyl]pyrimidin-2-amine;2-[4-[3-[(1R)-1-[4-(2-aminopyrimidin-5-yl)phenyl]-1-cyclopropylethyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-1-[(3S)-3-methoxypyrrolidin-1-yl]ethanone;1-[[5-[3-[2-[4-(2-aminopyrimidin-5-yl)phenyl]propan-2-yl]-1,2,4-oxadiazol-5-yl]pyrazin-2-yl]amino]-2-methylpropan-2-ol;2-[[5-[3-[2-[4-(2-aminopyrimidin-5-yl)phenyl]propan-2-yl]-1,2,4-oxadiazol-5-yl]pyrazin-2-yl]amino]-2-methylpropan-1-ol (PubChem CID 158880661) has the molecular formula C95H111N31O8 and a molecular weight of 1815.14 g/mol. Its IUPAC name is 5-[4-[2-[5-(4-aminopiperidin-1-yl)-1,2,4-oxadiazol-3-yl]-3-methylbutan-2-yl]phenyl]pyrimidin-2-amine;2-[4-[3-[(1R)-1-[4-(2-aminopyrimidin-5-yl)phenyl]-1-cyclopropylethyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-1-[(3S)-3-methoxypyrrolidin-1-yl]ethanone;1-[[5-[3-[2-[4-(2-aminopyrimidin-5-yl)phenyl]propan-2-yl]-1,2,4-oxadiazol-5-yl]pyrazin-2-yl]amino]-2-methylpropan-2-ol;2-[[5-[3-[2-[4-(2-aminopyrimidin-5-yl)phenyl]propan-2-yl]-1,2,4-oxadiazol-5-yl]pyrazin-2-yl]amino]-2-methylpropan-1-ol.

Molecular Properties

• Compound Name: 5-[4-[2-[5-(4-aminopiperidin-1-yl)-1,2,4-oxadiazol-3-yl]-3-methylbutan-2-yl]phenyl]pyrimidin-2-amine;2-[4-[3-[(1R)-1-[4-(2-aminopyrimidin-5-yl)phenyl]-1-cyclopropylethyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-1-[(3S)-3-methoxypyrrolidin-1-yl]ethanone;1-[[5-[3-[2-[4-(2-aminopyrimidin-5-yl)phenyl]propan-2-yl]-1,2,4-oxadiazol-5-yl]pyrazin-2-yl]amino]-2-methylpropan-2-ol;2-[[5-[3-[2-[4-(2-aminopyrimidin-5-yl)phenyl]propan-2-yl]-1,2,4-oxadiazol-5-yl]pyrazin-2-yl]amino]-2-methylpropan-1-ol
• PubChem CID: 158880661
• Molecular Formula: C95H111N31O8
• Molecular Weight: 1815.14 g/mol
• Exact Mass: 1813.92
• IUPAC Name: 5-[4-[2-[5-(4-aminopiperidin-1-yl)-1,2,4-oxadiazol-3-yl]-3-methylbutan-2-yl]phenyl]pyrimidin-2-amine;2-[4-[3-[(1R)-1-[4-(2-aminopyrimidin-5-yl)phenyl]-1-cyclopropylethyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-1-[(3S)-3-methoxypyrrolidin-1-yl]ethanone;1-[[5-[3-[2-[4-(2-aminopyrimidin-5-yl)phenyl]propan-2-yl]-1,2,4-oxadiazol-5-yl]pyrazin-2-yl]amino]-2-methylpropan-2-ol;2-[[5-[3-[2-[4-(2-aminopyrimidin-5-yl)phenyl]propan-2-yl]-1,2,4-oxadiazol-5-yl]pyrazin-2-yl]amino]-2-methylpropan-1-ol
• SMILES: CC(C)(CO)Nc1cnc(-c2nc(C(C)(C)c3ccc(-c4cnc(N)nc4)cc3)no2)cn1.CC(C)(O)CNc1cnc(-c2nc(C(C)(C)c3ccc(-c4cnc(N)nc4)cc3)no2)cn1.CC(C)C(C)(c1ccc(-c2cnc(N)nc2)cc1)c1noc(N2CCC(N)CC2)n1.CO[C@H]1CCN(C(=O)Cn2cc(-c3nc([C@@](C)(c4ccc(-c5cnc(N)nc5)cc4)C4CC4)no3)cn2)C1
• InChI: InChI=1S/C27H30N8O3.2C23H26N8O2.C22H29N7O/c1-27(21-7-8-21,20-5-3-17(4-6-20)18-11-29-26(28)30-12-18)25-32-24(38-33-25)19-13-31-35(14-19)16-23(36)34-10-9-22(15-34)37-2;1-22(2,13-32)30-18-12-25-17(11-26-18)19-29-20(31-33-19)23(3,4)16-7-5-14(6-8-16)15-9-27-21(24)28-10-15;1-22(2,32)13-29-18-12-25-17(11-26-18)19-30-20(31-33-19)23(3,4)16-7-5-14(6-8-16)15-9-27-21(24)28-10-15;1-14(2)22(3,19-27-21(30-28-19)29-10-8-18(23)9-11-29)17-6-4-15(5-7-17)16-12-25-20(24)26-13-16/h3-6,11-14,21-22H,7-10,15-16H2,1-2H3,(H2,28,29,30);5-12,32H,13H2,1-4H3,(H,26,30)(H2,24,27,28);5-12,32H,13H2,1-4H3,(H,26,29)(H2,24,27,28);4-7,12-14,18H,8-11,23H2,1-3H3,(H2,24,25,26)/t22-,27-;;;/m0.../s1
• InChIKey: JCZJKHLKUHMIGC-VRNPWHFPSA-N
• XLogP: 12.08
• TPSA: 555.58 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 38
• Rotatable Bonds: 27
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1815.14
LogP ≤ 5	12.08
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	38

Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-[5-(4-aminopiperidin-1-yl)-1,2,4-oxadiazol-3-yl]-3-methylbutan-2-yl]phenyl]pyrimidin-2-amine;2-[4-[3-[(1R)-1-[4-(2-aminopyrimidin-5-yl)phenyl]-1-cyclopropylethyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-1-[(3S)-3-methoxypyrrolidin-1-yl]ethanone;1-[[5-[3-[2-[4-(2-aminopyrimidin-5-yl)phenyl]propan-2-yl]-1,2,4-oxadiazol-5-yl]pyrazin-2-yl]amino]-2-methylpropan-2-ol;2-[[5-[3-[2-[4-(2-aminopyrimidin-5-yl)phenyl]propan-2-yl]-1,2,4-oxadiazol-5-yl]pyrazin-2-yl]amino]-2-methylpropan-1-ol?

The IUPAC name of 5-[4-[2-[5-(4-aminopiperidin-1-yl)-1,2,4-oxadiazol-3-yl]-3-methylbutan-2-yl]phenyl]pyrimidin-2-amine;2-[4-[3-[(1R)-1-[4-(2-aminopyrimidin-5-yl)phenyl]-1-cyclopropylethyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-1-[(3S)-3-methoxypyrrolidin-1-yl]ethanone;1-[[5-[3-[2-[4-(2-aminopyrimidin-5-yl)phenyl]propan-2-yl]-1,2,4-oxadiazol-5-yl]pyrazin-2-yl]amino]-2-methylpropan-2-ol;2-[[5-[3-[2-[4-(2-aminopyrimidin-5-yl)phenyl]propan-2-yl]-1,2,4-oxadiazol-5-yl]pyrazin-2-yl]amino]-2-methylpropan-1-ol (CID 158880661) is 5-[4-[2-[5-(4-aminopiperidin-1-yl)-1,2,4-oxadiazol-3-yl]-3-methylbutan-2-yl]phenyl]pyrimidin-2-amine;2-[4-[3-[(1R)-1-[4-(2-aminopyrimidin-5-yl)phenyl]-1-cyclopropylethyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-1-[(3S)-3-methoxypyrrolidin-1-yl]ethanone;1-[[5-[3-[2-[4-(2-aminopyrimidin-5-yl)phenyl]propan-2-yl]-1,2,4-oxadiazol-5-yl]pyrazin-2-yl]amino]-2-methylpropan-2-ol;2-[[5-[3-[2-[4-(2-aminopyrimidin-5-yl)phenyl]propan-2-yl]-1,2,4-oxadiazol-5-yl]pyrazin-2-yl]amino]-2-methylpropan-1-ol.

What is the SMILES notation for 5-[4-[2-[5-(4-aminopiperidin-1-yl)-1,2,4-oxadiazol-3-yl]-3-methylbutan-2-yl]phenyl]pyrimidin-2-amine;2-[4-[3-[(1R)-1-[4-(2-aminopyrimidin-5-yl)phenyl]-1-cyclopropylethyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-1-[(3S)-3-methoxypyrrolidin-1-yl]ethanone;1-[[5-[3-[2-[4-(2-aminopyrimidin-5-yl)phenyl]propan-2-yl]-1,2,4-oxadiazol-5-yl]pyrazin-2-yl]amino]-2-methylpropan-2-ol;2-[[5-[3-[2-[4-(2-aminopyrimidin-5-yl)phenyl]propan-2-yl]-1,2,4-oxadiazol-5-yl]pyrazin-2-yl]amino]-2-methylpropan-1-ol?

The canonical SMILES for 5-[4-[2-[5-(4-aminopiperidin-1-yl)-1,2,4-oxadiazol-3-yl]-3-methylbutan-2-yl]phenyl]pyrimidin-2-amine;2-[4-[3-[(1R)-1-[4-(2-aminopyrimidin-5-yl)phenyl]-1-cyclopropylethyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-1-[(3S)-3-methoxypyrrolidin-1-yl]ethanone;1-[[5-[3-[2-[4-(2-aminopyrimidin-5-yl)phenyl]propan-2-yl]-1,2,4-oxadiazol-5-yl]pyrazin-2-yl]amino]-2-methylpropan-2-ol;2-[[5-[3-[2-[4-(2-aminopyrimidin-5-yl)phenyl]propan-2-yl]-1,2,4-oxadiazol-5-yl]pyrazin-2-yl]amino]-2-methylpropan-1-ol is CC(C)(CO)Nc1cnc(-c2nc(C(C)(C)c3ccc(-c4cnc(N)nc4)cc3)no2)cn1.CC(C)(O)CNc1cnc(-c2nc(C(C)(C)c3ccc(-c4cnc(N)nc4)cc3)no2)cn1.CC(C)C(C)(c1ccc(-c2cnc(N)nc2)cc1)c1noc(N2CCC(N)CC2)n1.CO[C@H]1CCN(C(=O)Cn2cc(-c3nc([C@@](C)(c4ccc(-c5cnc(N)nc5)cc4)C4CC4)no3)cn2)C1.

What is the InChIKey of 5-[4-[2-[5-(4-aminopiperidin-1-yl)-1,2,4-oxadiazol-3-yl]-3-methylbutan-2-yl]phenyl]pyrimidin-2-amine;2-[4-[3-[(1R)-1-[4-(2-aminopyrimidin-5-yl)phenyl]-1-cyclopropylethyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-1-[(3S)-3-methoxypyrrolidin-1-yl]ethanone;1-[[5-[3-[2-[4-(2-aminopyrimidin-5-yl)phenyl]propan-2-yl]-1,2,4-oxadiazol-5-yl]pyrazin-2-yl]amino]-2-methylpropan-2-ol;2-[[5-[3-[2-[4-(2-aminopyrimidin-5-yl)phenyl]propan-2-yl]-1,2,4-oxadiazol-5-yl]pyrazin-2-yl]amino]-2-methylpropan-1-ol?

The InChIKey is JCZJKHLKUHMIGC-VRNPWHFPSA-N. The full InChI is InChI=1S/C27H30N8O3.2C23H26N8O2.C22H29N7O/c1-27(21-7-8-21,20-5-3-17(4-6-20)18-11-29-26(28)30-12-18)25-32-24(38-33-25)19-13-31-35(14-19)16-23(36)34-10-9-22(15-34)37-2;1-22(2,13-32)30-18-12-25-17(11-26-18)19-29-20(31-33-19)23(3,4)16-7-5-14(6-8-16)15-9-27-21(24)28-10-15;1-22(2,32)13-29-18-12-25-17(11-26-18)19-30-20(31-33-19)23(3,4)16-7-5-14(6-8-16)15-9-27-21(24)28-10-15;1-14(2)22(3,19-27-21(30-28-19)29-10-8-18(23)9-11-29)17-6-4-15(5-7-17)16-12-25-20(24)26-13-16/h3-6,11-14,21-22H,7-10,15-16H2,1-2H3,(H2,28,29,30);5-12,32H,13H2,1-4H3,(H,26,30)(H2,24,27,28);5-12,32H,13H2,1-4H3,(H,26,29)(H2,24,27,28);4-7,12-14,18H,8-11,23H2,1-3H3,(H2,24,25,26)/t22-,27-;;;/m0.../s1.

What are the key properties of 5-[4-[2-[5-(4-aminopiperidin-1-yl)-1,2,4-oxadiazol-3-yl]-3-methylbutan-2-yl]phenyl]pyrimidin-2-amine;2-[4-[3-[(1R)-1-[4-(2-aminopyrimidin-5-yl)phenyl]-1-cyclopropylethyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-1-[(3S)-3-methoxypyrrolidin-1-yl]ethanone;1-[[5-[3-[2-[4-(2-aminopyrimidin-5-yl)phenyl]propan-2-yl]-1,2,4-oxadiazol-5-yl]pyrazin-2-yl]amino]-2-methylpropan-2-ol;2-[[5-[3-[2-[4-(2-aminopyrimidin-5-yl)phenyl]propan-2-yl]-1,2,4-oxadiazol-5-yl]pyrazin-2-yl]amino]-2-methylpropan-1-ol?

5-[4-[2-[5-(4-aminopiperidin-1-yl)-1,2,4-oxadiazol-3-yl]-3-methylbutan-2-yl]phenyl]pyrimidin-2-amine;2-[4-[3-[(1R)-1-[4-(2-aminopyrimidin-5-yl)phenyl]-1-cyclopropylethyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-1-[(3S)-3-methoxypyrrolidin-1-yl]ethanone;1-[[5-[3-[2-[4-(2-aminopyrimidin-5-yl)phenyl]propan-2-yl]-1,2,4-oxadiazol-5-yl]pyrazin-2-yl]amino]-2-methylpropan-2-ol;2-[[5-[3-[2-[4-(2-aminopyrimidin-5-yl)phenyl]propan-2-yl]-1,2,4-oxadiazol-5-yl]pyrazin-2-yl]amino]-2-methylpropan-1-ol has a molecular weight of 1815.14 g/mol, XLogP of 12.08, 27 rotatable bonds, 9 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[2-[5-(4-aminopiperidin-1-yl)-1,2,4-oxadiazol-3-yl]-3-methylbutan-2-yl]phenyl]pyrimidin-2-amine;2-[4-[3-[(1R)-1-[4-(2-aminopyrimidin-5-yl)phenyl]-1-cyclopropylethyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-1-[(3S)-3-methoxypyrrolidin-1-yl]ethanone;1-[[5-[3-[2-[4-(2-aminopyrimidin-5-yl)phenyl]propan-2-yl]-1,2,4-oxadiazol-5-yl]pyrazin-2-yl]amino]-2-methylpropan-2-ol;2-[[5-[3-[2-[4-(2-aminopyrimidin-5-yl)phenyl]propan-2-yl]-1,2,4-oxadiazol-5-yl]pyrazin-2-yl]amino]-2-methylpropan-1-ol is sourced from PubChem (CID 158880661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).