5-[6-(3-aminophenyl)-2-methylpyrazolo[3,4-d]pyrimidin-4-yl]oxy-2-chloro-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide

C32H33ClN8O2 — CID 159039633

About 5-[6-(3-aminophenyl)-2-methylpyrazolo[3,4-d]pyrimidin-4-yl]oxy-2-chloro-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide

5-[6-(3-aminophenyl)-2-methylpyrazolo[3,4-d]pyrimidin-4-yl]oxy-2-chloro-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide (PubChem CID 159039633) has the molecular formula C32H33ClN8O2 and a molecular weight of 597.12 g/mol. Its IUPAC name is 5-[6-(3-aminophenyl)-2-methylpyrazolo[3,4-d]pyrimidin-4-yl]oxy-2-chloro-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide.

Molecular Properties

• Compound Name: 5-[6-(3-aminophenyl)-2-methylpyrazolo[3,4-d]pyrimidin-4-yl]oxy-2-chloro-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide
• PubChem CID: 159039633
• Molecular Formula: C32H33ClN8O2
• Molecular Weight: 597.12 g/mol
• Exact Mass: 596.24
• IUPAC Name: 5-[6-(3-aminophenyl)-2-methylpyrazolo[3,4-d]pyrimidin-4-yl]oxy-2-chloro-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide
• SMILES: Cc1cc(NC(=O)c2cc(Oc3nc(-c4cccc(N)c4)nc4nn(C)cc34)ccc2Cl)ccc1CN1CCN(C)CC1
• InChI: InChI=1S/C32H33ClN8O2/c1-20-15-24(8-7-22(20)18-41-13-11-39(2)12-14-41)35-31(42)26-17-25(9-10-28(26)33)43-32-27-19-40(3)38-30(27)36-29(37-32)21-5-4-6-23(34)16-21/h4-10,15-17,19H,11-14,18,34H2,1-3H3,(H,35,42)
• InChIKey: QENAQVUEHJLPIL-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 114.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.12
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[6-(3-aminophenyl)-2-methylpyrazolo[3,4-d]pyrimidin-4-yl]oxy-2-chloro-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide?

The IUPAC name of 5-[6-(3-aminophenyl)-2-methylpyrazolo[3,4-d]pyrimidin-4-yl]oxy-2-chloro-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide (CID 159039633) is 5-[6-(3-aminophenyl)-2-methylpyrazolo[3,4-d]pyrimidin-4-yl]oxy-2-chloro-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide.

What is the SMILES notation for 5-[6-(3-aminophenyl)-2-methylpyrazolo[3,4-d]pyrimidin-4-yl]oxy-2-chloro-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide?

The canonical SMILES for 5-[6-(3-aminophenyl)-2-methylpyrazolo[3,4-d]pyrimidin-4-yl]oxy-2-chloro-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide is Cc1cc(NC(=O)c2cc(Oc3nc(-c4cccc(N)c4)nc4nn(C)cc34)ccc2Cl)ccc1CN1CCN(C)CC1.

What is the InChIKey of 5-[6-(3-aminophenyl)-2-methylpyrazolo[3,4-d]pyrimidin-4-yl]oxy-2-chloro-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide?

The InChIKey is QENAQVUEHJLPIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33ClN8O2/c1-20-15-24(8-7-22(20)18-41-13-11-39(2)12-14-41)35-31(42)26-17-25(9-10-28(26)33)43-32-27-19-40(3)38-30(27)36-29(37-32)21-5-4-6-23(34)16-21/h4-10,15-17,19H,11-14,18,34H2,1-3H3,(H,35,42).

What are the key properties of 5-[6-(3-aminophenyl)-2-methylpyrazolo[3,4-d]pyrimidin-4-yl]oxy-2-chloro-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide?

5-[6-(3-aminophenyl)-2-methylpyrazolo[3,4-d]pyrimidin-4-yl]oxy-2-chloro-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide has a molecular weight of 597.12 g/mol, XLogP of 5.37, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[6-(3-aminophenyl)-2-methylpyrazolo[3,4-d]pyrimidin-4-yl]oxy-2-chloro-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide is sourced from PubChem (CID 159039633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).