1-[4-[4-amino-3-[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)amino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-(dimethylamino)ethanone;[4-[4-amino-3-[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)amino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-[(2S)-1-methylpyrrolidin-2-yl]methanone;[4-[4-amino-3-[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)amino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-[(2S)-piperidin-2-yl]methanone

C91H103N27O6 — CID 158266853

About 1-[4-[4-amino-3-[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)amino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-(dimethylamino)ethanone;[4-[4-amino-3-[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)amino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-[(2S)-1-methylpyrrolidin-2-yl]methanone;[4-[4-amino-3-[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)amino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-[(2S)-piperidin-2-yl]methanone

1-[4-[4-amino-3-[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)amino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-(dimethylamino)ethanone;[4-[4-amino-3-[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)amino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-[(2S)-1-methylpyrrolidin-2-yl]methanone;[4-[4-amino-3-[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)amino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-[(2S)-piperidin-2-yl]methanone (PubChem CID 158266853) has the molecular formula C91H103N27O6 and a molecular weight of 1671.01 g/mol. Its IUPAC name is 1-[4-[4-amino-3-[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)amino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-(dimethylamino)ethanone;[4-[4-amino-3-[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)amino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-[(2S)-1-methylpyrrolidin-2-yl]methanone;[4-[4-amino-3-[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)amino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-[(2S)-piperidin-2-yl]methanone.

Molecular Properties

• Compound Name: 1-[4-[4-amino-3-[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)amino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-(dimethylamino)ethanone;[4-[4-amino-3-[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)amino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-[(2S)-1-methylpyrrolidin-2-yl]methanone;[4-[4-amino-3-[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)amino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-[(2S)-piperidin-2-yl]methanone
• PubChem CID: 158266853
• Molecular Formula: C91H103N27O6
• Molecular Weight: 1671.01 g/mol
• Exact Mass: 1669.86
• IUPAC Name: 1-[4-[4-amino-3-[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)amino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-(dimethylamino)ethanone;[4-[4-amino-3-[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)amino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-[(2S)-1-methylpyrrolidin-2-yl]methanone;[4-[4-amino-3-[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)amino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-[(2S)-piperidin-2-yl]methanone
• SMILES: Cc1cc(C)c2oc(Nc3ccc(-c4nn(C5CCN(C(=O)CN(C)C)CC5)c5ncnc(N)c45)cc3)nc2c1.Cc1cc(C)c2oc(Nc3ccc(-c4nn(C5CCN(C(=O)[C@@H]6CCCCN6)CC5)c5ncnc(N)c45)cc3)nc2c1.Cc1cc(C)c2oc(Nc3ccc(-c4nn(C5CCN(C(=O)[C@@H]6CCCN6C)CC5)c5ncnc(N)c45)cc3)nc2c1
• InChI: InChI=1S/2C31H35N9O2.C29H33N9O2/c1-18-15-19(2)27-23(16-18)36-31(42-27)35-21-8-6-20(7-9-21)26-25-28(32)33-17-34-29(25)40(37-26)22-10-13-39(14-11-22)30(41)24-5-4-12-38(24)3;1-18-15-19(2)27-24(16-18)37-31(42-27)36-21-8-6-20(7-9-21)26-25-28(32)34-17-35-29(25)40(38-26)22-10-13-39(14-11-22)30(41)23-5-3-4-12-33-23;1-17-13-18(2)26-22(14-17)34-29(40-26)33-20-7-5-19(6-8-20)25-24-27(30)31-16-32-28(24)38(35-25)21-9-11-37(12-10-21)23(39)15-36(3)4/h6-9,15-17,22,24H,4-5,10-14H2,1-3H3,(H,35,36)(H2,32,33,34);6-9,15-17,22-23,33H,3-5,10-14H2,1-2H3,(H,36,37)(H2,32,34,35);5-8,13-14,16,21H,9-12,15H2,1-4H3,(H,33,34)(H2,30,31,32)/t24-;23-;/m00./s1
• InChIKey: GINZYHLPMBDZRK-KJDHCWGRSA-N
• XLogP: 14.02
• TPSA: 402.48 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 30
• Rotatable Bonds: 16
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1671.01
LogP ≤ 5	14.02
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	30

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-amino-3-[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)amino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-(dimethylamino)ethanone;[4-[4-amino-3-[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)amino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-[(2S)-1-methylpyrrolidin-2-yl]methanone;[4-[4-amino-3-[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)amino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-[(2S)-piperidin-2-yl]methanone?

The IUPAC name of 1-[4-[4-amino-3-[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)amino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-(dimethylamino)ethanone;[4-[4-amino-3-[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)amino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-[(2S)-1-methylpyrrolidin-2-yl]methanone;[4-[4-amino-3-[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)amino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-[(2S)-piperidin-2-yl]methanone (CID 158266853) is 1-[4-[4-amino-3-[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)amino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-(dimethylamino)ethanone;[4-[4-amino-3-[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)amino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-[(2S)-1-methylpyrrolidin-2-yl]methanone;[4-[4-amino-3-[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)amino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-[(2S)-piperidin-2-yl]methanone.

What is the SMILES notation for 1-[4-[4-amino-3-[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)amino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-(dimethylamino)ethanone;[4-[4-amino-3-[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)amino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-[(2S)-1-methylpyrrolidin-2-yl]methanone;[4-[4-amino-3-[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)amino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-[(2S)-piperidin-2-yl]methanone?

The canonical SMILES for 1-[4-[4-amino-3-[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)amino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-(dimethylamino)ethanone;[4-[4-amino-3-[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)amino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-[(2S)-1-methylpyrrolidin-2-yl]methanone;[4-[4-amino-3-[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)amino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-[(2S)-piperidin-2-yl]methanone is Cc1cc(C)c2oc(Nc3ccc(-c4nn(C5CCN(C(=O)CN(C)C)CC5)c5ncnc(N)c45)cc3)nc2c1.Cc1cc(C)c2oc(Nc3ccc(-c4nn(C5CCN(C(=O)[C@@H]6CCCCN6)CC5)c5ncnc(N)c45)cc3)nc2c1.Cc1cc(C)c2oc(Nc3ccc(-c4nn(C5CCN(C(=O)[C@@H]6CCCN6C)CC5)c5ncnc(N)c45)cc3)nc2c1.

What is the InChIKey of 1-[4-[4-amino-3-[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)amino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-(dimethylamino)ethanone;[4-[4-amino-3-[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)amino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-[(2S)-1-methylpyrrolidin-2-yl]methanone;[4-[4-amino-3-[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)amino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-[(2S)-piperidin-2-yl]methanone?

The InChIKey is GINZYHLPMBDZRK-KJDHCWGRSA-N. The full InChI is InChI=1S/2C31H35N9O2.C29H33N9O2/c1-18-15-19(2)27-23(16-18)36-31(42-27)35-21-8-6-20(7-9-21)26-25-28(32)33-17-34-29(25)40(37-26)22-10-13-39(14-11-22)30(41)24-5-4-12-38(24)3;1-18-15-19(2)27-24(16-18)37-31(42-27)36-21-8-6-20(7-9-21)26-25-28(32)34-17-35-29(25)40(38-26)22-10-13-39(14-11-22)30(41)23-5-3-4-12-33-23;1-17-13-18(2)26-22(14-17)34-29(40-26)33-20-7-5-19(6-8-20)25-24-27(30)31-16-32-28(24)38(35-25)21-9-11-37(12-10-21)23(39)15-36(3)4/h6-9,15-17,22,24H,4-5,10-14H2,1-3H3,(H,35,36)(H2,32,33,34);6-9,15-17,22-23,33H,3-5,10-14H2,1-2H3,(H,36,37)(H2,32,34,35);5-8,13-14,16,21H,9-12,15H2,1-4H3,(H,33,34)(H2,30,31,32)/t24-;23-;/m00./s1.

What are the key properties of 1-[4-[4-amino-3-[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)amino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-(dimethylamino)ethanone;[4-[4-amino-3-[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)amino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-[(2S)-1-methylpyrrolidin-2-yl]methanone;[4-[4-amino-3-[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)amino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-[(2S)-piperidin-2-yl]methanone?

1-[4-[4-amino-3-[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)amino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-(dimethylamino)ethanone;[4-[4-amino-3-[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)amino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-[(2S)-1-methylpyrrolidin-2-yl]methanone;[4-[4-amino-3-[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)amino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-[(2S)-piperidin-2-yl]methanone has a molecular weight of 1671.01 g/mol, XLogP of 14.02, 16 rotatable bonds, 7 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-amino-3-[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)amino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-(dimethylamino)ethanone;[4-[4-amino-3-[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)amino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-[(2S)-1-methylpyrrolidin-2-yl]methanone;[4-[4-amino-3-[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)amino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-[(2S)-piperidin-2-yl]methanone is sourced from PubChem (CID 158266853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).