[2-[5-[[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2-chlorophenyl]carbamoylamino]-1-(4-methylphenyl)pyrazol-3-yl]-2-methylpropyl] acetate

C29H30ClN9O3 — CID 139559225

About [2-[5-[[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2-chlorophenyl]carbamoylamino]-1-(4-methylphenyl)pyrazol-3-yl]-2-methylpropyl] acetate

[2-[5-[[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2-chlorophenyl]carbamoylamino]-1-(4-methylphenyl)pyrazol-3-yl]-2-methylpropyl] acetate (PubChem CID 139559225) has the molecular formula C29H30ClN9O3 and a molecular weight of 588.07 g/mol. Its IUPAC name is [2-[5-[[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2-chlorophenyl]carbamoylamino]-1-(4-methylphenyl)pyrazol-3-yl]-2-methylpropyl] acetate.

Molecular Properties

• Compound Name: [2-[5-[[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2-chlorophenyl]carbamoylamino]-1-(4-methylphenyl)pyrazol-3-yl]-2-methylpropyl] acetate
• PubChem CID: 139559225
• Molecular Formula: C29H30ClN9O3
• Molecular Weight: 588.07 g/mol
• Exact Mass: 587.22
• IUPAC Name: [2-[5-[[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2-chlorophenyl]carbamoylamino]-1-(4-methylphenyl)pyrazol-3-yl]-2-methylpropyl] acetate
• SMILES: CC(=O)OCC(C)(C)c1cc(NC(=O)Nc2ccc(-c3nn(C)c4ncnc(N)c34)cc2Cl)n(-c2ccc(C)cc2)n1
• InChI: InChI=1S/C29H30ClN9O3/c1-16-6-9-19(10-7-16)39-23(13-22(36-39)29(3,4)14-42-17(2)40)35-28(41)34-21-11-8-18(12-20(21)30)25-24-26(31)32-15-33-27(24)38(5)37-25/h6-13,15H,14H2,1-5H3,(H2,31,32,33)(H2,34,35,41)
• InChIKey: AFVNUGCICZRFIT-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 154.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.07
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [2-[5-[[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2-chlorophenyl]carbamoylamino]-1-(4-methylphenyl)pyrazol-3-yl]-2-methylpropyl] acetate?

The IUPAC name of [2-[5-[[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2-chlorophenyl]carbamoylamino]-1-(4-methylphenyl)pyrazol-3-yl]-2-methylpropyl] acetate (CID 139559225) is [2-[5-[[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2-chlorophenyl]carbamoylamino]-1-(4-methylphenyl)pyrazol-3-yl]-2-methylpropyl] acetate.

What is the SMILES notation for [2-[5-[[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2-chlorophenyl]carbamoylamino]-1-(4-methylphenyl)pyrazol-3-yl]-2-methylpropyl] acetate?

The canonical SMILES for [2-[5-[[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2-chlorophenyl]carbamoylamino]-1-(4-methylphenyl)pyrazol-3-yl]-2-methylpropyl] acetate is CC(=O)OCC(C)(C)c1cc(NC(=O)Nc2ccc(-c3nn(C)c4ncnc(N)c34)cc2Cl)n(-c2ccc(C)cc2)n1.

What is the InChIKey of [2-[5-[[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2-chlorophenyl]carbamoylamino]-1-(4-methylphenyl)pyrazol-3-yl]-2-methylpropyl] acetate?

The InChIKey is AFVNUGCICZRFIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClN9O3/c1-16-6-9-19(10-7-16)39-23(13-22(36-39)29(3,4)14-42-17(2)40)35-28(41)34-21-11-8-18(12-20(21)30)25-24-26(31)32-15-33-27(24)38(5)37-25/h6-13,15H,14H2,1-5H3,(H2,31,32,33)(H2,34,35,41).

What are the key properties of [2-[5-[[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2-chlorophenyl]carbamoylamino]-1-(4-methylphenyl)pyrazol-3-yl]-2-methylpropyl] acetate?

[2-[5-[[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2-chlorophenyl]carbamoylamino]-1-(4-methylphenyl)pyrazol-3-yl]-2-methylpropyl] acetate has a molecular weight of 588.07 g/mol, XLogP of 5.24, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[5-[[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2-chlorophenyl]carbamoylamino]-1-(4-methylphenyl)pyrazol-3-yl]-2-methylpropyl] acetate is sourced from PubChem (CID 139559225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).