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

C29H30ClN9O3 — CID 155776736

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

propyl 2-[5-[[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2-chlorophenyl]carbamoylamino]-1-(4-methylphenyl)pyrazol-3-yl]propanoate (PubChem CID 155776736) has the molecular formula C29H30ClN9O3 and a molecular weight of 588.07 g/mol. Its IUPAC name is propyl 2-[5-[[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2-chlorophenyl]carbamoylamino]-1-(4-methylphenyl)pyrazol-3-yl]propanoate.

Molecular Properties

• Compound Name: propyl 2-[5-[[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2-chlorophenyl]carbamoylamino]-1-(4-methylphenyl)pyrazol-3-yl]propanoate
• PubChem CID: 155776736
• Molecular Formula: C29H30ClN9O3
• Molecular Weight: 588.07 g/mol
• Exact Mass: 587.22
• IUPAC Name: propyl 2-[5-[[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2-chlorophenyl]carbamoylamino]-1-(4-methylphenyl)pyrazol-3-yl]propanoate
• SMILES: CCCOC(=O)C(C)c1cc(NC(=O)Nc2ccc(-c3nn(C)c4ncnc(N)c34)cc2Cl)n(-c2ccc(C)cc2)n1
• InChI: InChI=1S/C29H30ClN9O3/c1-5-12-42-28(40)17(3)22-14-23(39(36-22)19-9-6-16(2)7-10-19)35-29(41)34-21-11-8-18(13-20(21)30)25-24-26(31)32-15-33-27(24)38(4)37-25/h6-11,13-15,17H,5,12H2,1-4H3,(H2,31,32,33)(H2,34,35,41)
• InChIKey: JDEJLVMUOANMIM-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 154.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.07
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of propyl 2-[5-[[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2-chlorophenyl]carbamoylamino]-1-(4-methylphenyl)pyrazol-3-yl]propanoate (CID 155776736) is propyl 2-[5-[[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2-chlorophenyl]carbamoylamino]-1-(4-methylphenyl)pyrazol-3-yl]propanoate.

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

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

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

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

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

propyl 2-[5-[[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2-chlorophenyl]carbamoylamino]-1-(4-methylphenyl)pyrazol-3-yl]propanoate has a molecular weight of 588.07 g/mol, XLogP of 5.46, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for propyl 2-[5-[[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2-chlorophenyl]carbamoylamino]-1-(4-methylphenyl)pyrazol-3-yl]propanoate is sourced from PubChem (CID 155776736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).