4-[4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)anilino]piperidin-1-yl]benzamide

C29H35N7O3 — CID 137137003

About 4-[4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)anilino]piperidin-1-yl]benzamide

4-[4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)anilino]piperidin-1-yl]benzamide (PubChem CID 137137003) has the molecular formula C29H35N7O3 and a molecular weight of 529.65 g/mol. Its IUPAC name is 4-[4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)anilino]piperidin-1-yl]benzamide.

Molecular Properties

• Compound Name: 4-[4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)anilino]piperidin-1-yl]benzamide
• PubChem CID: 137137003
• Molecular Formula: C29H35N7O3
• Molecular Weight: 529.65 g/mol
• Exact Mass: 529.28
• IUPAC Name: 4-[4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)anilino]piperidin-1-yl]benzamide
• SMILES: CCCc1nn(C)c2c(=O)[nH]c(-c3cc(NC4CCN(c5ccc(C(N)=O)cc5)CC4)ccc3OCC)nc12
• InChI: InChI=1S/C29H35N7O3/c1-4-6-23-25-26(35(3)34-23)29(38)33-28(32-25)22-17-20(9-12-24(22)39-5-2)31-19-13-15-36(16-14-19)21-10-7-18(8-11-21)27(30)37/h7-12,17,19,31H,4-6,13-16H2,1-3H3,(H2,30,37)(H,32,33,38)
• InChIKey: OOUSOULTARXZIB-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 131.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.65
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-[4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)anilino]piperidin-1-yl]benzamide (CID 137137003) is 4-[4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)anilino]piperidin-1-yl]benzamide.

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

The canonical SMILES for 4-[4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)anilino]piperidin-1-yl]benzamide is CCCc1nn(C)c2c(=O)[nH]c(-c3cc(NC4CCN(c5ccc(C(N)=O)cc5)CC4)ccc3OCC)nc12.

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

The InChIKey is OOUSOULTARXZIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N7O3/c1-4-6-23-25-26(35(3)34-23)29(38)33-28(32-25)22-17-20(9-12-24(22)39-5-2)31-19-13-15-36(16-14-19)21-10-7-18(8-11-21)27(30)37/h7-12,17,19,31H,4-6,13-16H2,1-3H3,(H2,30,37)(H,32,33,38).

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

4-[4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)anilino]piperidin-1-yl]benzamide has a molecular weight of 529.65 g/mol, XLogP of 3.85, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)anilino]piperidin-1-yl]benzamide is sourced from PubChem (CID 137137003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).