4-[4-[4-amino-3-[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)amino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]-1-methylpiperazin-2-one

C31H35N9O2 — CID 11584941

About 4-[4-[4-amino-3-[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)amino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]-1-methylpiperazin-2-one

4-[4-[4-amino-3-[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)amino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]-1-methylpiperazin-2-one (PubChem CID 11584941) has the molecular formula C31H35N9O2 and a molecular weight of 565.68 g/mol. Its IUPAC name is 4-[4-[4-amino-3-[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)amino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]-1-methylpiperazin-2-one.

Molecular Properties

• Compound Name: 4-[4-[4-amino-3-[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)amino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]-1-methylpiperazin-2-one
• PubChem CID: 11584941
• Molecular Formula: C31H35N9O2
• Molecular Weight: 565.68 g/mol
• Exact Mass: 565.29
• IUPAC Name: 4-[4-[4-amino-3-[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)amino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]-1-methylpiperazin-2-one
• SMILES: Cc1cc(C)c2oc(Nc3ccc(-c4nn(C5CCC(N6CCN(C)C(=O)C6)CC5)c5ncnc(N)c45)cc3)nc2c1
• InChI: InChI=1S/C31H35N9O2/c1-18-14-19(2)28-24(15-18)36-31(42-28)35-21-6-4-20(5-7-21)27-26-29(32)33-17-34-30(26)40(37-27)23-10-8-22(9-11-23)39-13-12-38(3)25(41)16-39/h4-7,14-15,17,22-23H,8-13,16H2,1-3H3,(H,35,36)(H2,32,33,34)
• InChIKey: DBONXXVFZHQPLX-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 131.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.68
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-amino-3-[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)amino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]-1-methylpiperazin-2-one?

The IUPAC name of 4-[4-[4-amino-3-[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)amino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]-1-methylpiperazin-2-one (CID 11584941) is 4-[4-[4-amino-3-[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)amino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]-1-methylpiperazin-2-one.

What is the SMILES notation for 4-[4-[4-amino-3-[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)amino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]-1-methylpiperazin-2-one?

The canonical SMILES for 4-[4-[4-amino-3-[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)amino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]-1-methylpiperazin-2-one is Cc1cc(C)c2oc(Nc3ccc(-c4nn(C5CCC(N6CCN(C)C(=O)C6)CC5)c5ncnc(N)c45)cc3)nc2c1.

What is the InChIKey of 4-[4-[4-amino-3-[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)amino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]-1-methylpiperazin-2-one?

The InChIKey is DBONXXVFZHQPLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N9O2/c1-18-14-19(2)28-24(15-18)36-31(42-28)35-21-6-4-20(5-7-21)27-26-29(32)33-17-34-30(26)40(37-27)23-10-8-22(9-11-23)39-13-12-38(3)25(41)16-39/h4-7,14-15,17,22-23H,8-13,16H2,1-3H3,(H,35,36)(H2,32,33,34).

What are the key properties of 4-[4-[4-amino-3-[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)amino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]-1-methylpiperazin-2-one?

4-[4-[4-amino-3-[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)amino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]-1-methylpiperazin-2-one has a molecular weight of 565.68 g/mol, XLogP of 4.83, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-amino-3-[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)amino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]-1-methylpiperazin-2-one is sourced from PubChem (CID 11584941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).