tert-butyl N-[1-[3-[2-[4-(2-aminopyrimidin-5-yl)phenyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]piperidin-4-yl]-N-methylcarbamate;5-[4-[3-methyl-2-[5-[4-(methylamino)piperidin-1-yl]-1,2,4-oxadiazol-3-yl]butan-2-yl]phenyl]pyrimidin-2-amine;hydrochloride

C51H71ClN14O4 — CID 158388702

About tert-butyl N-[1-[3-[2-[4-(2-aminopyrimidin-5-yl)phenyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]piperidin-4-yl]-N-methylcarbamate;5-[4-[3-methyl-2-[5-[4-(methylamino)piperidin-1-yl]-1,2,4-oxadiazol-3-yl]butan-2-yl]phenyl]pyrimidin-2-amine;hydrochloride

tert-butyl N-[1-[3-[2-[4-(2-aminopyrimidin-5-yl)phenyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]piperidin-4-yl]-N-methylcarbamate;5-[4-[3-methyl-2-[5-[4-(methylamino)piperidin-1-yl]-1,2,4-oxadiazol-3-yl]butan-2-yl]phenyl]pyrimidin-2-amine;hydrochloride (PubChem CID 158388702) has the molecular formula C51H71ClN14O4 and a molecular weight of 979.68 g/mol. Its IUPAC name is tert-butyl N-[1-[3-[2-[4-(2-aminopyrimidin-5-yl)phenyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]piperidin-4-yl]-N-methylcarbamate;5-[4-[3-methyl-2-[5-[4-(methylamino)piperidin-1-yl]-1,2,4-oxadiazol-3-yl]butan-2-yl]phenyl]pyrimidin-2-amine;hydrochloride.

Molecular Properties

• Compound Name: tert-butyl N-[1-[3-[2-[4-(2-aminopyrimidin-5-yl)phenyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]piperidin-4-yl]-N-methylcarbamate;5-[4-[3-methyl-2-[5-[4-(methylamino)piperidin-1-yl]-1,2,4-oxadiazol-3-yl]butan-2-yl]phenyl]pyrimidin-2-amine;hydrochloride
• PubChem CID: 158388702
• Molecular Formula: C51H71ClN14O4
• Molecular Weight: 979.68 g/mol
• Exact Mass: 978.55
• IUPAC Name: tert-butyl N-[1-[3-[2-[4-(2-aminopyrimidin-5-yl)phenyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]piperidin-4-yl]-N-methylcarbamate;5-[4-[3-methyl-2-[5-[4-(methylamino)piperidin-1-yl]-1,2,4-oxadiazol-3-yl]butan-2-yl]phenyl]pyrimidin-2-amine;hydrochloride
• SMILES: CC(C)C(C)(c1ccc(-c2cnc(N)nc2)cc1)c1noc(N2CCC(N(C)C(=O)OC(C)(C)C)CC2)n1.CNC1CCN(c2nc(C(C)(c3ccc(-c4cnc(N)nc4)cc3)C(C)C)no2)CC1.Cl
• InChI: InChI=1S/C28H39N7O3.C23H31N7O.ClH/c1-18(2)28(6,21-10-8-19(9-11-21)20-16-30-24(29)31-17-20)23-32-25(38-33-23)35-14-12-22(13-15-35)34(7)26(36)37-27(3,4)5;1-15(2)23(3,18-7-5-16(6-8-18)17-13-26-21(24)27-14-17)20-28-22(31-29-20)30-11-9-19(25-4)10-12-30;/h8-11,16-18,22H,12-15H2,1-7H3,(H2,29,30,31);5-8,13-15,19,25H,9-12H2,1-4H3,(H2,24,26,27);1H
• InChIKey: ASBGQXWEEBVUSK-UHFFFAOYSA-N
• XLogP: 8.59
• TPSA: 229.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	979.68
LogP ≤ 5	8.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[3-[2-[4-(2-aminopyrimidin-5-yl)phenyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]piperidin-4-yl]-N-methylcarbamate;5-[4-[3-methyl-2-[5-[4-(methylamino)piperidin-1-yl]-1,2,4-oxadiazol-3-yl]butan-2-yl]phenyl]pyrimidin-2-amine;hydrochloride?

The IUPAC name of tert-butyl N-[1-[3-[2-[4-(2-aminopyrimidin-5-yl)phenyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]piperidin-4-yl]-N-methylcarbamate;5-[4-[3-methyl-2-[5-[4-(methylamino)piperidin-1-yl]-1,2,4-oxadiazol-3-yl]butan-2-yl]phenyl]pyrimidin-2-amine;hydrochloride (CID 158388702) is tert-butyl N-[1-[3-[2-[4-(2-aminopyrimidin-5-yl)phenyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]piperidin-4-yl]-N-methylcarbamate;5-[4-[3-methyl-2-[5-[4-(methylamino)piperidin-1-yl]-1,2,4-oxadiazol-3-yl]butan-2-yl]phenyl]pyrimidin-2-amine;hydrochloride.

What is the SMILES notation for tert-butyl N-[1-[3-[2-[4-(2-aminopyrimidin-5-yl)phenyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]piperidin-4-yl]-N-methylcarbamate;5-[4-[3-methyl-2-[5-[4-(methylamino)piperidin-1-yl]-1,2,4-oxadiazol-3-yl]butan-2-yl]phenyl]pyrimidin-2-amine;hydrochloride?

The canonical SMILES for tert-butyl N-[1-[3-[2-[4-(2-aminopyrimidin-5-yl)phenyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]piperidin-4-yl]-N-methylcarbamate;5-[4-[3-methyl-2-[5-[4-(methylamino)piperidin-1-yl]-1,2,4-oxadiazol-3-yl]butan-2-yl]phenyl]pyrimidin-2-amine;hydrochloride is CC(C)C(C)(c1ccc(-c2cnc(N)nc2)cc1)c1noc(N2CCC(N(C)C(=O)OC(C)(C)C)CC2)n1.CNC1CCN(c2nc(C(C)(c3ccc(-c4cnc(N)nc4)cc3)C(C)C)no2)CC1.Cl.

What is the InChIKey of tert-butyl N-[1-[3-[2-[4-(2-aminopyrimidin-5-yl)phenyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]piperidin-4-yl]-N-methylcarbamate;5-[4-[3-methyl-2-[5-[4-(methylamino)piperidin-1-yl]-1,2,4-oxadiazol-3-yl]butan-2-yl]phenyl]pyrimidin-2-amine;hydrochloride?

The InChIKey is ASBGQXWEEBVUSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N7O3.C23H31N7O.ClH/c1-18(2)28(6,21-10-8-19(9-11-21)20-16-30-24(29)31-17-20)23-32-25(38-33-23)35-14-12-22(13-15-35)34(7)26(36)37-27(3,4)5;1-15(2)23(3,18-7-5-16(6-8-18)17-13-26-21(24)27-14-17)20-28-22(31-29-20)30-11-9-19(25-4)10-12-30;/h8-11,16-18,22H,12-15H2,1-7H3,(H2,29,30,31);5-8,13-15,19,25H,9-12H2,1-4H3,(H2,24,26,27);1H.

What are the key properties of tert-butyl N-[1-[3-[2-[4-(2-aminopyrimidin-5-yl)phenyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]piperidin-4-yl]-N-methylcarbamate;5-[4-[3-methyl-2-[5-[4-(methylamino)piperidin-1-yl]-1,2,4-oxadiazol-3-yl]butan-2-yl]phenyl]pyrimidin-2-amine;hydrochloride?

tert-butyl N-[1-[3-[2-[4-(2-aminopyrimidin-5-yl)phenyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]piperidin-4-yl]-N-methylcarbamate;5-[4-[3-methyl-2-[5-[4-(methylamino)piperidin-1-yl]-1,2,4-oxadiazol-3-yl]butan-2-yl]phenyl]pyrimidin-2-amine;hydrochloride has a molecular weight of 979.68 g/mol, XLogP of 8.59, 12 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[3-[2-[4-(2-aminopyrimidin-5-yl)phenyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]piperidin-4-yl]-N-methylcarbamate;5-[4-[3-methyl-2-[5-[4-(methylamino)piperidin-1-yl]-1,2,4-oxadiazol-3-yl]butan-2-yl]phenyl]pyrimidin-2-amine;hydrochloride is sourced from PubChem (CID 158388702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).