N-(2-aminophenyl)-4-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]methyl]benzamide

C31H32N6O3 — CID 136955224

About N-(2-aminophenyl)-4-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]methyl]benzamide

N-(2-aminophenyl)-4-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]methyl]benzamide (PubChem CID 136955224) has the molecular formula C31H32N6O3 and a molecular weight of 536.64 g/mol. Its IUPAC name is N-(2-aminophenyl)-4-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]methyl]benzamide.

Molecular Properties

• Compound Name: N-(2-aminophenyl)-4-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]methyl]benzamide
• PubChem CID: 136955224
• Molecular Formula: C31H32N6O3
• Molecular Weight: 536.64 g/mol
• Exact Mass: 536.25
• IUPAC Name: N-(2-aminophenyl)-4-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]methyl]benzamide
• SMILES: CCCc1nn(C)c2c(=O)[nH]c(-c3cc(Cc4ccc(C(=O)Nc5ccccc5N)cc4)ccc3OCC)nc12
• InChI: InChI=1S/C31H32N6O3/c1-4-8-25-27-28(37(3)36-25)31(39)35-29(34-27)22-18-20(13-16-26(22)40-5-2)17-19-11-14-21(15-12-19)30(38)33-24-10-7-6-9-23(24)32/h6-7,9-16,18H,4-5,8,17,32H2,1-3H3,(H,33,38)(H,34,35,39)
• InChIKey: IUKGCTNFPZAWGC-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 127.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.64
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-4-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]methyl]benzamide?

The IUPAC name of N-(2-aminophenyl)-4-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]methyl]benzamide (CID 136955224) is N-(2-aminophenyl)-4-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]methyl]benzamide.

What is the SMILES notation for N-(2-aminophenyl)-4-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]methyl]benzamide?

The canonical SMILES for N-(2-aminophenyl)-4-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]methyl]benzamide is CCCc1nn(C)c2c(=O)[nH]c(-c3cc(Cc4ccc(C(=O)Nc5ccccc5N)cc4)ccc3OCC)nc12.

What is the InChIKey of N-(2-aminophenyl)-4-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]methyl]benzamide?

The InChIKey is IUKGCTNFPZAWGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N6O3/c1-4-8-25-27-28(37(3)36-25)31(39)35-29(34-27)22-18-20(13-16-26(22)40-5-2)17-19-11-14-21(15-12-19)30(38)33-24-10-7-6-9-23(24)32/h6-7,9-16,18H,4-5,8,17,32H2,1-3H3,(H,33,38)(H,34,35,39).

What are the key properties of N-(2-aminophenyl)-4-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]methyl]benzamide?

N-(2-aminophenyl)-4-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]methyl]benzamide has a molecular weight of 536.64 g/mol, XLogP of 5.10, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-aminophenyl)-4-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]methyl]benzamide is sourced from PubChem (CID 136955224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).