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

C28H29N7O4 — CID 58597207

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

2-[4-[4-amino-3-[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)amino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]oxyacetic acid (PubChem CID 58597207) has the molecular formula C28H29N7O4 and a molecular weight of 527.59 g/mol. Its IUPAC name is 2-[4-[4-amino-3-[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)amino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]oxyacetic acid.

Molecular Properties

• Compound Name: 2-[4-[4-amino-3-[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)amino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]oxyacetic acid
• PubChem CID: 58597207
• Molecular Formula: C28H29N7O4
• Molecular Weight: 527.59 g/mol
• Exact Mass: 527.23
• IUPAC Name: 2-[4-[4-amino-3-[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)amino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]oxyacetic acid
• SMILES: Cc1cc(C)c2oc(Nc3ccc(-c4nn(C5CCC(OCC(=O)O)CC5)c5ncnc(N)c45)cc3)nc2c1
• InChI: InChI=1S/C28H29N7O4/c1-15-11-16(2)25-21(12-15)33-28(39-25)32-18-5-3-17(4-6-18)24-23-26(29)30-14-31-27(23)35(34-24)19-7-9-20(10-8-19)38-13-22(36)37/h3-6,11-12,14,19-20H,7-10,13H2,1-2H3,(H,32,33)(H,36,37)(H2,29,30,31)
• InChIKey: KNXVURRNRCSUOI-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 154.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.59
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 2-[4-[4-amino-3-[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)amino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]oxyacetic acid (CID 58597207) is 2-[4-[4-amino-3-[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)amino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]oxyacetic acid.

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

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

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

The InChIKey is KNXVURRNRCSUOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N7O4/c1-15-11-16(2)25-21(12-15)33-28(39-25)32-18-5-3-17(4-6-18)24-23-26(29)30-14-31-27(23)35(34-24)19-7-9-20(10-8-19)38-13-22(36)37/h3-6,11-12,14,19-20H,7-10,13H2,1-2H3,(H,32,33)(H,36,37)(H2,29,30,31).

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

2-[4-[4-amino-3-[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)amino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]oxyacetic acid has a molecular weight of 527.59 g/mol, XLogP of 5.16, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-amino-3-[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)amino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]oxyacetic acid is sourced from PubChem (CID 58597207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).