N-[4-[4-amino-1-(azetidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-5,7-dimethyl-1,3-benzoxazol-2-amine;tert-butyl 3-[4-amino-3-[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)amino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]azetidine-1-carboxylate

C51H52N16O4 — CID 162259748

About N-[4-[4-amino-1-(azetidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-5,7-dimethyl-1,3-benzoxazol-2-amine;tert-butyl 3-[4-amino-3-[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)amino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]azetidine-1-carboxylate

N-[4-[4-amino-1-(azetidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-5,7-dimethyl-1,3-benzoxazol-2-amine;tert-butyl 3-[4-amino-3-[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)amino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]azetidine-1-carboxylate (PubChem CID 162259748) has the molecular formula C51H52N16O4 and a molecular weight of 953.08 g/mol. Its IUPAC name is N-[4-[4-amino-1-(azetidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-5,7-dimethyl-1,3-benzoxazol-2-amine;tert-butyl 3-[4-amino-3-[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)amino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]azetidine-1-carboxylate.

Molecular Properties

• Compound Name: N-[4-[4-amino-1-(azetidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-5,7-dimethyl-1,3-benzoxazol-2-amine;tert-butyl 3-[4-amino-3-[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)amino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]azetidine-1-carboxylate
• PubChem CID: 162259748
• Molecular Formula: C51H52N16O4
• Molecular Weight: 953.08 g/mol
• Exact Mass: 952.44
• IUPAC Name: N-[4-[4-amino-1-(azetidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-5,7-dimethyl-1,3-benzoxazol-2-amine;tert-butyl 3-[4-amino-3-[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)amino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]azetidine-1-carboxylate
• SMILES: Cc1cc(C)c2oc(Nc3ccc(-c4nn(C5CN(C(=O)OC(C)(C)C)C5)c5ncnc(N)c45)cc3)nc2c1.Cc1cc(C)c2oc(Nc3ccc(-c4nn(C5CNC5)c5ncnc(N)c45)cc3)nc2c1
• InChI: InChI=1S/C28H30N8O3.C23H22N8O/c1-15-10-16(2)23-20(11-15)33-26(38-23)32-18-8-6-17(7-9-18)22-21-24(29)30-14-31-25(21)36(34-22)19-12-35(13-19)27(37)39-28(3,4)5;1-12-7-13(2)20-17(8-12)29-23(32-20)28-15-5-3-14(4-6-15)19-18-21(24)26-11-27-22(18)31(30-19)16-9-25-10-16/h6-11,14,19H,12-13H2,1-5H3,(H,32,33)(H2,29,30,31);3-8,11,16,25H,9-10H2,1-2H3,(H,28,29)(H2,24,26,27)
• InChIKey: ZZBQEJIDCPMXBH-UHFFFAOYSA-N
• XLogP: 9.09
• TPSA: 256.93 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 8
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	953.08
LogP ≤ 5	9.09
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-1-(azetidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-5,7-dimethyl-1,3-benzoxazol-2-amine;tert-butyl 3-[4-amino-3-[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)amino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]azetidine-1-carboxylate?

The IUPAC name of N-[4-[4-amino-1-(azetidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-5,7-dimethyl-1,3-benzoxazol-2-amine;tert-butyl 3-[4-amino-3-[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)amino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]azetidine-1-carboxylate (CID 162259748) is N-[4-[4-amino-1-(azetidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-5,7-dimethyl-1,3-benzoxazol-2-amine;tert-butyl 3-[4-amino-3-[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)amino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]azetidine-1-carboxylate.

What is the SMILES notation for N-[4-[4-amino-1-(azetidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-5,7-dimethyl-1,3-benzoxazol-2-amine;tert-butyl 3-[4-amino-3-[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)amino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]azetidine-1-carboxylate?

The canonical SMILES for N-[4-[4-amino-1-(azetidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-5,7-dimethyl-1,3-benzoxazol-2-amine;tert-butyl 3-[4-amino-3-[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)amino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]azetidine-1-carboxylate is Cc1cc(C)c2oc(Nc3ccc(-c4nn(C5CN(C(=O)OC(C)(C)C)C5)c5ncnc(N)c45)cc3)nc2c1.Cc1cc(C)c2oc(Nc3ccc(-c4nn(C5CNC5)c5ncnc(N)c45)cc3)nc2c1.

What is the InChIKey of N-[4-[4-amino-1-(azetidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-5,7-dimethyl-1,3-benzoxazol-2-amine;tert-butyl 3-[4-amino-3-[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)amino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]azetidine-1-carboxylate?

The InChIKey is ZZBQEJIDCPMXBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N8O3.C23H22N8O/c1-15-10-16(2)23-20(11-15)33-26(38-23)32-18-8-6-17(7-9-18)22-21-24(29)30-14-31-25(21)36(34-22)19-12-35(13-19)27(37)39-28(3,4)5;1-12-7-13(2)20-17(8-12)29-23(32-20)28-15-5-3-14(4-6-15)19-18-21(24)26-11-27-22(18)31(30-19)16-9-25-10-16/h6-11,14,19H,12-13H2,1-5H3,(H,32,33)(H2,29,30,31);3-8,11,16,25H,9-10H2,1-2H3,(H,28,29)(H2,24,26,27).

What are the key properties of N-[4-[4-amino-1-(azetidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-5,7-dimethyl-1,3-benzoxazol-2-amine;tert-butyl 3-[4-amino-3-[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)amino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]azetidine-1-carboxylate?

N-[4-[4-amino-1-(azetidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-5,7-dimethyl-1,3-benzoxazol-2-amine;tert-butyl 3-[4-amino-3-[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)amino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]azetidine-1-carboxylate has a molecular weight of 953.08 g/mol, XLogP of 9.09, 8 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-amino-1-(azetidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-5,7-dimethyl-1,3-benzoxazol-2-amine;tert-butyl 3-[4-amino-3-[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)amino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]azetidine-1-carboxylate is sourced from PubChem (CID 162259748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).