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

C29H31FN8O3 — CID 68805961

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

[4-[4-amino-3-[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)amino]-3-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]methyl-methylcarbamic acid (PubChem CID 68805961) has the molecular formula C29H31FN8O3 and a molecular weight of 558.62 g/mol. Its IUPAC name is [4-[4-amino-3-[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)amino]-3-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]methyl-methylcarbamic acid.

Molecular Properties

• Compound Name: [4-[4-amino-3-[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)amino]-3-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]methyl-methylcarbamic acid
• PubChem CID: 68805961
• Molecular Formula: C29H31FN8O3
• Molecular Weight: 558.62 g/mol
• Exact Mass: 558.25
• IUPAC Name: [4-[4-amino-3-[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)amino]-3-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]methyl-methylcarbamic acid
• SMILES: Cc1cc(C)c2oc(Nc3ccc(-c4nn(C5CCC(CN(C)C(=O)O)CC5)c5ncnc(N)c45)cc3F)nc2c1
• InChI: InChI=1S/C29H31FN8O3/c1-15-10-16(2)25-22(11-15)35-28(41-25)34-21-9-6-18(12-20(21)30)24-23-26(31)32-14-33-27(23)38(36-24)19-7-4-17(5-8-19)13-37(3)29(39)40/h6,9-12,14,17,19H,4-5,7-8,13H2,1-3H3,(H,34,35)(H,39,40)(H2,31,32,33)
• InChIKey: AGXXJVNESBWIHE-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 148.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.62
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of [4-[4-amino-3-[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)amino]-3-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]methyl-methylcarbamic acid (CID 68805961) is [4-[4-amino-3-[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)amino]-3-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]methyl-methylcarbamic acid.

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

The canonical SMILES for [4-[4-amino-3-[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)amino]-3-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]methyl-methylcarbamic acid is Cc1cc(C)c2oc(Nc3ccc(-c4nn(C5CCC(CN(C)C(=O)O)CC5)c5ncnc(N)c45)cc3F)nc2c1.

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

The InChIKey is AGXXJVNESBWIHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN8O3/c1-15-10-16(2)25-22(11-15)35-28(41-25)34-21-9-6-18(12-20(21)30)24-23-26(31)32-14-33-27(23)38(36-24)19-7-4-17(5-8-19)13-37(3)29(39)40/h6,9-12,14,17,19H,4-5,7-8,13H2,1-3H3,(H,34,35)(H,39,40)(H2,31,32,33).

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

[4-[4-amino-3-[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)amino]-3-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]methyl-methylcarbamic acid has a molecular weight of 558.62 g/mol, XLogP of 6.06, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-amino-3-[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)amino]-3-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]methyl-methylcarbamic acid is sourced from PubChem (CID 68805961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).