2-[4-[3-[(1R)-1-[4-(2-amino-4-methylpyrimidin-5-yl)phenyl]-1-cyclopropylethyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N,N-dimethylacetamide;1-[3-[(1R)-1-[4-(2-aminopyrimidin-5-yl)phenyl]-1-cyclopropylethyl]-1,2,4-oxadiazol-5-yl]piperidin-4-ol;5-[4-[(2R)-2-[5-[1-(2-methoxyethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]-3-methylbutan-2-yl]phenyl]pyrimidin-2-amine;5-[4-[(2R)-3-methyl-2-[5-(1H-pyrazol-4-yl)-1,2,4-oxadiazol-3-yl]butan-2-yl]phenyl]pyrimidin-2-amine

C90H102N28O7 — CID 161092176

About 2-[4-[3-[(1R)-1-[4-(2-amino-4-methylpyrimidin-5-yl)phenyl]-1-cyclopropylethyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N,N-dimethylacetamide;1-[3-[(1R)-1-[4-(2-aminopyrimidin-5-yl)phenyl]-1-cyclopropylethyl]-1,2,4-oxadiazol-5-yl]piperidin-4-ol;5-[4-[(2R)-2-[5-[1-(2-methoxyethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]-3-methylbutan-2-yl]phenyl]pyrimidin-2-amine;5-[4-[(2R)-3-methyl-2-[5-(1H-pyrazol-4-yl)-1,2,4-oxadiazol-3-yl]butan-2-yl]phenyl]pyrimidin-2-amine

2-[4-[3-[(1R)-1-[4-(2-amino-4-methylpyrimidin-5-yl)phenyl]-1-cyclopropylethyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N,N-dimethylacetamide;1-[3-[(1R)-1-[4-(2-aminopyrimidin-5-yl)phenyl]-1-cyclopropylethyl]-1,2,4-oxadiazol-5-yl]piperidin-4-ol;5-[4-[(2R)-2-[5-[1-(2-methoxyethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]-3-methylbutan-2-yl]phenyl]pyrimidin-2-amine;5-[4-[(2R)-3-methyl-2-[5-(1H-pyrazol-4-yl)-1,2,4-oxadiazol-3-yl]butan-2-yl]phenyl]pyrimidin-2-amine (PubChem CID 161092176) has the molecular formula C90H102N28O7 and a molecular weight of 1687.99 g/mol. Its IUPAC name is 2-[4-[3-[(1R)-1-[4-(2-amino-4-methylpyrimidin-5-yl)phenyl]-1-cyclopropylethyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N,N-dimethylacetamide;1-[3-[(1R)-1-[4-(2-aminopyrimidin-5-yl)phenyl]-1-cyclopropylethyl]-1,2,4-oxadiazol-5-yl]piperidin-4-ol;5-[4-[(2R)-2-[5-[1-(2-methoxyethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]-3-methylbutan-2-yl]phenyl]pyrimidin-2-amine;5-[4-[(2R)-3-methyl-2-[5-(1H-pyrazol-4-yl)-1,2,4-oxadiazol-3-yl]butan-2-yl]phenyl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 2-[4-[3-[(1R)-1-[4-(2-amino-4-methylpyrimidin-5-yl)phenyl]-1-cyclopropylethyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N,N-dimethylacetamide;1-[3-[(1R)-1-[4-(2-aminopyrimidin-5-yl)phenyl]-1-cyclopropylethyl]-1,2,4-oxadiazol-5-yl]piperidin-4-ol;5-[4-[(2R)-2-[5-[1-(2-methoxyethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]-3-methylbutan-2-yl]phenyl]pyrimidin-2-amine;5-[4-[(2R)-3-methyl-2-[5-(1H-pyrazol-4-yl)-1,2,4-oxadiazol-3-yl]butan-2-yl]phenyl]pyrimidin-2-amine
• PubChem CID: 161092176
• Molecular Formula: C90H102N28O7
• Molecular Weight: 1687.99 g/mol
• Exact Mass: 1686.85
• IUPAC Name: 2-[4-[3-[(1R)-1-[4-(2-amino-4-methylpyrimidin-5-yl)phenyl]-1-cyclopropylethyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N,N-dimethylacetamide;1-[3-[(1R)-1-[4-(2-aminopyrimidin-5-yl)phenyl]-1-cyclopropylethyl]-1,2,4-oxadiazol-5-yl]piperidin-4-ol;5-[4-[(2R)-2-[5-[1-(2-methoxyethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]-3-methylbutan-2-yl]phenyl]pyrimidin-2-amine;5-[4-[(2R)-3-methyl-2-[5-(1H-pyrazol-4-yl)-1,2,4-oxadiazol-3-yl]butan-2-yl]phenyl]pyrimidin-2-amine
• SMILES: CC(C)[C@](C)(c1ccc(-c2cnc(N)nc2)cc1)c1noc(-c2cn[nH]c2)n1.COCCn1cc(-c2nc([C@@](C)(c3ccc(-c4cnc(N)nc4)cc3)C(C)C)no2)cn1.C[C@@](c1ccc(-c2cnc(N)nc2)cc1)(c1noc(N2CCC(O)CC2)n1)C1CC1.Cc1nc(N)ncc1-c1ccc([C@](C)(c2noc(-c3cnn(CC(=O)N(C)C)c3)n2)C2CC2)cc1
• InChI: InChI=1S/C25H28N8O2.C23H27N7O2.C22H26N6O2.C20H21N7O/c1-15-20(12-27-24(26)29-15)16-5-7-18(8-6-16)25(2,19-9-10-19)23-30-22(35-31-23)17-11-28-33(13-17)14-21(34)32(3)4;1-15(2)23(3,19-7-5-16(6-8-19)17-11-25-22(24)26-12-17)21-28-20(32-29-21)18-13-27-30(14-18)9-10-31-4;1-22(17-6-7-17,19-26-21(30-27-19)28-10-8-18(29)9-11-28)16-4-2-14(3-5-16)15-12-24-20(23)25-13-15;1-12(2)20(3,18-26-17(28-27-18)15-10-24-25-11-15)16-6-4-13(5-7-16)14-8-22-19(21)23-9-14/h5-8,11-13,19H,9-10,14H2,1-4H3,(H2,26,27,29);5-8,11-15H,9-10H2,1-4H3,(H2,24,25,26);2-5,12-13,17-18,29H,6-11H2,1H3,(H2,23,24,25);4-12H,1-3H3,(H,24,25)(H2,21,22,23)/t25-;23-;22-;20-/m0101/s1
• InChIKey: UHICHJJPYRUQEO-VCAVGYOWSA-N
• XLogP: 12.91
• TPSA: 480.21 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 33
• Rotatable Bonds: 25
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1687.99
LogP ≤ 5	12.91
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	33

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[(1R)-1-[4-(2-amino-4-methylpyrimidin-5-yl)phenyl]-1-cyclopropylethyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N,N-dimethylacetamide;1-[3-[(1R)-1-[4-(2-aminopyrimidin-5-yl)phenyl]-1-cyclopropylethyl]-1,2,4-oxadiazol-5-yl]piperidin-4-ol;5-[4-[(2R)-2-[5-[1-(2-methoxyethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]-3-methylbutan-2-yl]phenyl]pyrimidin-2-amine;5-[4-[(2R)-3-methyl-2-[5-(1H-pyrazol-4-yl)-1,2,4-oxadiazol-3-yl]butan-2-yl]phenyl]pyrimidin-2-amine?

The IUPAC name of 2-[4-[3-[(1R)-1-[4-(2-amino-4-methylpyrimidin-5-yl)phenyl]-1-cyclopropylethyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N,N-dimethylacetamide;1-[3-[(1R)-1-[4-(2-aminopyrimidin-5-yl)phenyl]-1-cyclopropylethyl]-1,2,4-oxadiazol-5-yl]piperidin-4-ol;5-[4-[(2R)-2-[5-[1-(2-methoxyethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]-3-methylbutan-2-yl]phenyl]pyrimidin-2-amine;5-[4-[(2R)-3-methyl-2-[5-(1H-pyrazol-4-yl)-1,2,4-oxadiazol-3-yl]butan-2-yl]phenyl]pyrimidin-2-amine (CID 161092176) is 2-[4-[3-[(1R)-1-[4-(2-amino-4-methylpyrimidin-5-yl)phenyl]-1-cyclopropylethyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N,N-dimethylacetamide;1-[3-[(1R)-1-[4-(2-aminopyrimidin-5-yl)phenyl]-1-cyclopropylethyl]-1,2,4-oxadiazol-5-yl]piperidin-4-ol;5-[4-[(2R)-2-[5-[1-(2-methoxyethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]-3-methylbutan-2-yl]phenyl]pyrimidin-2-amine;5-[4-[(2R)-3-methyl-2-[5-(1H-pyrazol-4-yl)-1,2,4-oxadiazol-3-yl]butan-2-yl]phenyl]pyrimidin-2-amine.

What is the SMILES notation for 2-[4-[3-[(1R)-1-[4-(2-amino-4-methylpyrimidin-5-yl)phenyl]-1-cyclopropylethyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N,N-dimethylacetamide;1-[3-[(1R)-1-[4-(2-aminopyrimidin-5-yl)phenyl]-1-cyclopropylethyl]-1,2,4-oxadiazol-5-yl]piperidin-4-ol;5-[4-[(2R)-2-[5-[1-(2-methoxyethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]-3-methylbutan-2-yl]phenyl]pyrimidin-2-amine;5-[4-[(2R)-3-methyl-2-[5-(1H-pyrazol-4-yl)-1,2,4-oxadiazol-3-yl]butan-2-yl]phenyl]pyrimidin-2-amine?

The canonical SMILES for 2-[4-[3-[(1R)-1-[4-(2-amino-4-methylpyrimidin-5-yl)phenyl]-1-cyclopropylethyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N,N-dimethylacetamide;1-[3-[(1R)-1-[4-(2-aminopyrimidin-5-yl)phenyl]-1-cyclopropylethyl]-1,2,4-oxadiazol-5-yl]piperidin-4-ol;5-[4-[(2R)-2-[5-[1-(2-methoxyethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]-3-methylbutan-2-yl]phenyl]pyrimidin-2-amine;5-[4-[(2R)-3-methyl-2-[5-(1H-pyrazol-4-yl)-1,2,4-oxadiazol-3-yl]butan-2-yl]phenyl]pyrimidin-2-amine is CC(C)[C@](C)(c1ccc(-c2cnc(N)nc2)cc1)c1noc(-c2cn[nH]c2)n1.COCCn1cc(-c2nc([C@@](C)(c3ccc(-c4cnc(N)nc4)cc3)C(C)C)no2)cn1.C[C@@](c1ccc(-c2cnc(N)nc2)cc1)(c1noc(N2CCC(O)CC2)n1)C1CC1.Cc1nc(N)ncc1-c1ccc([C@](C)(c2noc(-c3cnn(CC(=O)N(C)C)c3)n2)C2CC2)cc1.

What is the InChIKey of 2-[4-[3-[(1R)-1-[4-(2-amino-4-methylpyrimidin-5-yl)phenyl]-1-cyclopropylethyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N,N-dimethylacetamide;1-[3-[(1R)-1-[4-(2-aminopyrimidin-5-yl)phenyl]-1-cyclopropylethyl]-1,2,4-oxadiazol-5-yl]piperidin-4-ol;5-[4-[(2R)-2-[5-[1-(2-methoxyethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]-3-methylbutan-2-yl]phenyl]pyrimidin-2-amine;5-[4-[(2R)-3-methyl-2-[5-(1H-pyrazol-4-yl)-1,2,4-oxadiazol-3-yl]butan-2-yl]phenyl]pyrimidin-2-amine?

The InChIKey is UHICHJJPYRUQEO-VCAVGYOWSA-N. The full InChI is InChI=1S/C25H28N8O2.C23H27N7O2.C22H26N6O2.C20H21N7O/c1-15-20(12-27-24(26)29-15)16-5-7-18(8-6-16)25(2,19-9-10-19)23-30-22(35-31-23)17-11-28-33(13-17)14-21(34)32(3)4;1-15(2)23(3,19-7-5-16(6-8-19)17-11-25-22(24)26-12-17)21-28-20(32-29-21)18-13-27-30(14-18)9-10-31-4;1-22(17-6-7-17,19-26-21(30-27-19)28-10-8-18(29)9-11-28)16-4-2-14(3-5-16)15-12-24-20(23)25-13-15;1-12(2)20(3,18-26-17(28-27-18)15-10-24-25-11-15)16-6-4-13(5-7-16)14-8-22-19(21)23-9-14/h5-8,11-13,19H,9-10,14H2,1-4H3,(H2,26,27,29);5-8,11-15H,9-10H2,1-4H3,(H2,24,25,26);2-5,12-13,17-18,29H,6-11H2,1H3,(H2,23,24,25);4-12H,1-3H3,(H,24,25)(H2,21,22,23)/t25-;23-;22-;20-/m0101/s1.

What are the key properties of 2-[4-[3-[(1R)-1-[4-(2-amino-4-methylpyrimidin-5-yl)phenyl]-1-cyclopropylethyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N,N-dimethylacetamide;1-[3-[(1R)-1-[4-(2-aminopyrimidin-5-yl)phenyl]-1-cyclopropylethyl]-1,2,4-oxadiazol-5-yl]piperidin-4-ol;5-[4-[(2R)-2-[5-[1-(2-methoxyethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]-3-methylbutan-2-yl]phenyl]pyrimidin-2-amine;5-[4-[(2R)-3-methyl-2-[5-(1H-pyrazol-4-yl)-1,2,4-oxadiazol-3-yl]butan-2-yl]phenyl]pyrimidin-2-amine?

2-[4-[3-[(1R)-1-[4-(2-amino-4-methylpyrimidin-5-yl)phenyl]-1-cyclopropylethyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N,N-dimethylacetamide;1-[3-[(1R)-1-[4-(2-aminopyrimidin-5-yl)phenyl]-1-cyclopropylethyl]-1,2,4-oxadiazol-5-yl]piperidin-4-ol;5-[4-[(2R)-2-[5-[1-(2-methoxyethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]-3-methylbutan-2-yl]phenyl]pyrimidin-2-amine;5-[4-[(2R)-3-methyl-2-[5-(1H-pyrazol-4-yl)-1,2,4-oxadiazol-3-yl]butan-2-yl]phenyl]pyrimidin-2-amine has a molecular weight of 1687.99 g/mol, XLogP of 12.91, 25 rotatable bonds, 6 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-[(1R)-1-[4-(2-amino-4-methylpyrimidin-5-yl)phenyl]-1-cyclopropylethyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N,N-dimethylacetamide;1-[3-[(1R)-1-[4-(2-aminopyrimidin-5-yl)phenyl]-1-cyclopropylethyl]-1,2,4-oxadiazol-5-yl]piperidin-4-ol;5-[4-[(2R)-2-[5-[1-(2-methoxyethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]-3-methylbutan-2-yl]phenyl]pyrimidin-2-amine;5-[4-[(2R)-3-methyl-2-[5-(1H-pyrazol-4-yl)-1,2,4-oxadiazol-3-yl]butan-2-yl]phenyl]pyrimidin-2-amine is sourced from PubChem (CID 161092176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).