2-[4-[3-[2-[4-(2-aminopyrimidin-5-yl)phenyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]piperazin-1-yl]acetic acid;5-[4-[(1R)-1-cyclopropyl-1-[5-(1-cyclopropylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]ethyl]phenyl]pyrimidin-2-amine;5-[4-[(2R)-2-[5-[5-(2-methoxyethylamino)pyrazin-2-yl]-1,2,4-oxadiazol-3-yl]-3-methylbutan-2-yl]phenyl]pyrimidin-2-amine;5-[4-[(2S)-2-[5-[5-(2-methoxyethylamino)pyrazin-2-yl]-1,2,4-oxadiazol-3-yl]-3-methylbutan-2-yl]phenyl]pyrimidin-2-amine

C94H108N30O8 — CID 157164971

About 2-[4-[3-[2-[4-(2-aminopyrimidin-5-yl)phenyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]piperazin-1-yl]acetic acid;5-[4-[(1R)-1-cyclopropyl-1-[5-(1-cyclopropylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]ethyl]phenyl]pyrimidin-2-amine;5-[4-[(2R)-2-[5-[5-(2-methoxyethylamino)pyrazin-2-yl]-1,2,4-oxadiazol-3-yl]-3-methylbutan-2-yl]phenyl]pyrimidin-2-amine;5-[4-[(2S)-2-[5-[5-(2-methoxyethylamino)pyrazin-2-yl]-1,2,4-oxadiazol-3-yl]-3-methylbutan-2-yl]phenyl]pyrimidin-2-amine

2-[4-[3-[2-[4-(2-aminopyrimidin-5-yl)phenyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]piperazin-1-yl]acetic acid;5-[4-[(1R)-1-cyclopropyl-1-[5-(1-cyclopropylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]ethyl]phenyl]pyrimidin-2-amine;5-[4-[(2R)-2-[5-[5-(2-methoxyethylamino)pyrazin-2-yl]-1,2,4-oxadiazol-3-yl]-3-methylbutan-2-yl]phenyl]pyrimidin-2-amine;5-[4-[(2S)-2-[5-[5-(2-methoxyethylamino)pyrazin-2-yl]-1,2,4-oxadiazol-3-yl]-3-methylbutan-2-yl]phenyl]pyrimidin-2-amine (PubChem CID 157164971) has the molecular formula C94H108N30O8 and a molecular weight of 1786.10 g/mol. Its IUPAC name is 2-[4-[3-[2-[4-(2-aminopyrimidin-5-yl)phenyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]piperazin-1-yl]acetic acid;5-[4-[(1R)-1-cyclopropyl-1-[5-(1-cyclopropylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]ethyl]phenyl]pyrimidin-2-amine;5-[4-[(2R)-2-[5-[5-(2-methoxyethylamino)pyrazin-2-yl]-1,2,4-oxadiazol-3-yl]-3-methylbutan-2-yl]phenyl]pyrimidin-2-amine;5-[4-[(2S)-2-[5-[5-(2-methoxyethylamino)pyrazin-2-yl]-1,2,4-oxadiazol-3-yl]-3-methylbutan-2-yl]phenyl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 2-[4-[3-[2-[4-(2-aminopyrimidin-5-yl)phenyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]piperazin-1-yl]acetic acid;5-[4-[(1R)-1-cyclopropyl-1-[5-(1-cyclopropylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]ethyl]phenyl]pyrimidin-2-amine;5-[4-[(2R)-2-[5-[5-(2-methoxyethylamino)pyrazin-2-yl]-1,2,4-oxadiazol-3-yl]-3-methylbutan-2-yl]phenyl]pyrimidin-2-amine;5-[4-[(2S)-2-[5-[5-(2-methoxyethylamino)pyrazin-2-yl]-1,2,4-oxadiazol-3-yl]-3-methylbutan-2-yl]phenyl]pyrimidin-2-amine
• PubChem CID: 157164971
• Molecular Formula: C94H108N30O8
• Molecular Weight: 1786.10 g/mol
• Exact Mass: 1784.90
• IUPAC Name: 2-[4-[3-[2-[4-(2-aminopyrimidin-5-yl)phenyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]piperazin-1-yl]acetic acid;5-[4-[(1R)-1-cyclopropyl-1-[5-(1-cyclopropylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]ethyl]phenyl]pyrimidin-2-amine;5-[4-[(2R)-2-[5-[5-(2-methoxyethylamino)pyrazin-2-yl]-1,2,4-oxadiazol-3-yl]-3-methylbutan-2-yl]phenyl]pyrimidin-2-amine;5-[4-[(2S)-2-[5-[5-(2-methoxyethylamino)pyrazin-2-yl]-1,2,4-oxadiazol-3-yl]-3-methylbutan-2-yl]phenyl]pyrimidin-2-amine
• SMILES: CC(C)C(C)(c1ccc(-c2cnc(N)nc2)cc1)c1noc(N2CCN(CC(=O)O)CC2)n1.COCCNc1cnc(-c2nc([C@@](C)(c3ccc(-c4cnc(N)nc4)cc3)C(C)C)no2)cn1.COCCNc1cnc(-c2nc([C@](C)(c3ccc(-c4cnc(N)nc4)cc3)C(C)C)no2)cn1.C[C@@](c1ccc(-c2cnc(N)nc2)cc1)(c1noc(-c2cnn(C3CC3)c2)n1)C1CC1
• InChI: InChI=1S/2C24H28N8O2.C23H29N7O3.C23H23N7O/c2*1-15(2)24(3,18-7-5-16(6-8-18)17-11-29-23(25)30-12-17)22-31-21(34-32-22)19-13-28-20(14-27-19)26-9-10-33-4;1-15(2)23(3,18-6-4-16(5-7-18)17-12-25-21(24)26-13-17)20-27-22(33-28-20)30-10-8-29(9-11-30)14-19(31)32;1-23(18-6-7-18,17-4-2-14(3-5-17)15-10-25-22(24)26-11-15)21-28-20(31-29-21)16-12-27-30(13-16)19-8-9-19/h2*5-8,11-15H,9-10H2,1-4H3,(H,26,28)(H2,25,29,30);4-7,12-13,15H,8-11,14H2,1-3H3,(H,31,32)(H2,24,25,26);2-5,10-13,18-19H,6-9H2,1H3,(H2,24,25,26)/t2*24-;;23-/m10.0/s1
• InChIKey: AMUKYZMXXZBYJO-IACHPLTGSA-N
• XLogP: 13.47
• TPSA: 518.56 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 37
• Rotatable Bonds: 31
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1786.10
LogP ≤ 5	13.47
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[2-[4-(2-aminopyrimidin-5-yl)phenyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]piperazin-1-yl]acetic acid;5-[4-[(1R)-1-cyclopropyl-1-[5-(1-cyclopropylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]ethyl]phenyl]pyrimidin-2-amine;5-[4-[(2R)-2-[5-[5-(2-methoxyethylamino)pyrazin-2-yl]-1,2,4-oxadiazol-3-yl]-3-methylbutan-2-yl]phenyl]pyrimidin-2-amine;5-[4-[(2S)-2-[5-[5-(2-methoxyethylamino)pyrazin-2-yl]-1,2,4-oxadiazol-3-yl]-3-methylbutan-2-yl]phenyl]pyrimidin-2-amine?

The IUPAC name of 2-[4-[3-[2-[4-(2-aminopyrimidin-5-yl)phenyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]piperazin-1-yl]acetic acid;5-[4-[(1R)-1-cyclopropyl-1-[5-(1-cyclopropylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]ethyl]phenyl]pyrimidin-2-amine;5-[4-[(2R)-2-[5-[5-(2-methoxyethylamino)pyrazin-2-yl]-1,2,4-oxadiazol-3-yl]-3-methylbutan-2-yl]phenyl]pyrimidin-2-amine;5-[4-[(2S)-2-[5-[5-(2-methoxyethylamino)pyrazin-2-yl]-1,2,4-oxadiazol-3-yl]-3-methylbutan-2-yl]phenyl]pyrimidin-2-amine (CID 157164971) is 2-[4-[3-[2-[4-(2-aminopyrimidin-5-yl)phenyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]piperazin-1-yl]acetic acid;5-[4-[(1R)-1-cyclopropyl-1-[5-(1-cyclopropylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]ethyl]phenyl]pyrimidin-2-amine;5-[4-[(2R)-2-[5-[5-(2-methoxyethylamino)pyrazin-2-yl]-1,2,4-oxadiazol-3-yl]-3-methylbutan-2-yl]phenyl]pyrimidin-2-amine;5-[4-[(2S)-2-[5-[5-(2-methoxyethylamino)pyrazin-2-yl]-1,2,4-oxadiazol-3-yl]-3-methylbutan-2-yl]phenyl]pyrimidin-2-amine.

What is the SMILES notation for 2-[4-[3-[2-[4-(2-aminopyrimidin-5-yl)phenyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]piperazin-1-yl]acetic acid;5-[4-[(1R)-1-cyclopropyl-1-[5-(1-cyclopropylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]ethyl]phenyl]pyrimidin-2-amine;5-[4-[(2R)-2-[5-[5-(2-methoxyethylamino)pyrazin-2-yl]-1,2,4-oxadiazol-3-yl]-3-methylbutan-2-yl]phenyl]pyrimidin-2-amine;5-[4-[(2S)-2-[5-[5-(2-methoxyethylamino)pyrazin-2-yl]-1,2,4-oxadiazol-3-yl]-3-methylbutan-2-yl]phenyl]pyrimidin-2-amine?

The canonical SMILES for 2-[4-[3-[2-[4-(2-aminopyrimidin-5-yl)phenyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]piperazin-1-yl]acetic acid;5-[4-[(1R)-1-cyclopropyl-1-[5-(1-cyclopropylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]ethyl]phenyl]pyrimidin-2-amine;5-[4-[(2R)-2-[5-[5-(2-methoxyethylamino)pyrazin-2-yl]-1,2,4-oxadiazol-3-yl]-3-methylbutan-2-yl]phenyl]pyrimidin-2-amine;5-[4-[(2S)-2-[5-[5-(2-methoxyethylamino)pyrazin-2-yl]-1,2,4-oxadiazol-3-yl]-3-methylbutan-2-yl]phenyl]pyrimidin-2-amine is CC(C)C(C)(c1ccc(-c2cnc(N)nc2)cc1)c1noc(N2CCN(CC(=O)O)CC2)n1.COCCNc1cnc(-c2nc([C@@](C)(c3ccc(-c4cnc(N)nc4)cc3)C(C)C)no2)cn1.COCCNc1cnc(-c2nc([C@](C)(c3ccc(-c4cnc(N)nc4)cc3)C(C)C)no2)cn1.C[C@@](c1ccc(-c2cnc(N)nc2)cc1)(c1noc(-c2cnn(C3CC3)c2)n1)C1CC1.

What is the InChIKey of 2-[4-[3-[2-[4-(2-aminopyrimidin-5-yl)phenyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]piperazin-1-yl]acetic acid;5-[4-[(1R)-1-cyclopropyl-1-[5-(1-cyclopropylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]ethyl]phenyl]pyrimidin-2-amine;5-[4-[(2R)-2-[5-[5-(2-methoxyethylamino)pyrazin-2-yl]-1,2,4-oxadiazol-3-yl]-3-methylbutan-2-yl]phenyl]pyrimidin-2-amine;5-[4-[(2S)-2-[5-[5-(2-methoxyethylamino)pyrazin-2-yl]-1,2,4-oxadiazol-3-yl]-3-methylbutan-2-yl]phenyl]pyrimidin-2-amine?

The InChIKey is AMUKYZMXXZBYJO-IACHPLTGSA-N. The full InChI is InChI=1S/2C24H28N8O2.C23H29N7O3.C23H23N7O/c2*1-15(2)24(3,18-7-5-16(6-8-18)17-11-29-23(25)30-12-17)22-31-21(34-32-22)19-13-28-20(14-27-19)26-9-10-33-4;1-15(2)23(3,18-6-4-16(5-7-18)17-12-25-21(24)26-13-17)20-27-22(33-28-20)30-10-8-29(9-11-30)14-19(31)32;1-23(18-6-7-18,17-4-2-14(3-5-17)15-10-25-22(24)26-11-15)21-28-20(31-29-21)16-12-27-30(13-16)19-8-9-19/h2*5-8,11-15H,9-10H2,1-4H3,(H,26,28)(H2,25,29,30);4-7,12-13,15H,8-11,14H2,1-3H3,(H,31,32)(H2,24,25,26);2-5,10-13,18-19H,6-9H2,1H3,(H2,24,25,26)/t2*24-;;23-/m10.0/s1.

What are the key properties of 2-[4-[3-[2-[4-(2-aminopyrimidin-5-yl)phenyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]piperazin-1-yl]acetic acid;5-[4-[(1R)-1-cyclopropyl-1-[5-(1-cyclopropylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]ethyl]phenyl]pyrimidin-2-amine;5-[4-[(2R)-2-[5-[5-(2-methoxyethylamino)pyrazin-2-yl]-1,2,4-oxadiazol-3-yl]-3-methylbutan-2-yl]phenyl]pyrimidin-2-amine;5-[4-[(2S)-2-[5-[5-(2-methoxyethylamino)pyrazin-2-yl]-1,2,4-oxadiazol-3-yl]-3-methylbutan-2-yl]phenyl]pyrimidin-2-amine?

2-[4-[3-[2-[4-(2-aminopyrimidin-5-yl)phenyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]piperazin-1-yl]acetic acid;5-[4-[(1R)-1-cyclopropyl-1-[5-(1-cyclopropylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]ethyl]phenyl]pyrimidin-2-amine;5-[4-[(2R)-2-[5-[5-(2-methoxyethylamino)pyrazin-2-yl]-1,2,4-oxadiazol-3-yl]-3-methylbutan-2-yl]phenyl]pyrimidin-2-amine;5-[4-[(2S)-2-[5-[5-(2-methoxyethylamino)pyrazin-2-yl]-1,2,4-oxadiazol-3-yl]-3-methylbutan-2-yl]phenyl]pyrimidin-2-amine has a molecular weight of 1786.10 g/mol, XLogP of 13.47, 31 rotatable bonds, 7 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-[2-[4-(2-aminopyrimidin-5-yl)phenyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]piperazin-1-yl]acetic acid;5-[4-[(1R)-1-cyclopropyl-1-[5-(1-cyclopropylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]ethyl]phenyl]pyrimidin-2-amine;5-[4-[(2R)-2-[5-[5-(2-methoxyethylamino)pyrazin-2-yl]-1,2,4-oxadiazol-3-yl]-3-methylbutan-2-yl]phenyl]pyrimidin-2-amine;5-[4-[(2S)-2-[5-[5-(2-methoxyethylamino)pyrazin-2-yl]-1,2,4-oxadiazol-3-yl]-3-methylbutan-2-yl]phenyl]pyrimidin-2-amine is sourced from PubChem (CID 157164971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).