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

C29H37N7O2 — CID 135885082

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

1-benzyl-1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]-2,3-diethylguanidine (PubChem CID 135885082) has the molecular formula C29H37N7O2 and a molecular weight of 515.66 g/mol. Its IUPAC name is 1-benzyl-1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]-2,3-diethylguanidine.

Molecular Properties

• Compound Name: 1-benzyl-1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]-2,3-diethylguanidine
• PubChem CID: 135885082
• Molecular Formula: C29H37N7O2
• Molecular Weight: 515.66 g/mol
• Exact Mass: 515.30
• IUPAC Name: 1-benzyl-1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]-2,3-diethylguanidine
• SMILES: CCCc1nn(C)c2c(=O)[nH]c(-c3cc(N(Cc4ccccc4)/C(=N/CC)NCC)ccc3OCC)nc12
• InChI: InChI=1S/C29H37N7O2/c1-6-13-23-25-26(35(5)34-23)28(37)33-27(32-25)22-18-21(16-17-24(22)38-9-4)36(29(30-7-2)31-8-3)19-20-14-11-10-12-15-20/h10-12,14-18H,6-9,13,19H2,1-5H3,(H,30,31)(H,32,33,37)
• InChIKey: DLQDVXOMBXYNNQ-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 100.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.66
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-benzyl-1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]-2,3-diethylguanidine (CID 135885082) is 1-benzyl-1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]-2,3-diethylguanidine.

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

The canonical SMILES for 1-benzyl-1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]-2,3-diethylguanidine is CCCc1nn(C)c2c(=O)[nH]c(-c3cc(N(Cc4ccccc4)/C(=N/CC)NCC)ccc3OCC)nc12.

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

The InChIKey is DLQDVXOMBXYNNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N7O2/c1-6-13-23-25-26(35(5)34-23)28(37)33-27(32-25)22-18-21(16-17-24(22)38-9-4)36(29(30-7-2)31-8-3)19-20-14-11-10-12-15-20/h10-12,14-18H,6-9,13,19H2,1-5H3,(H,30,31)(H,32,33,37).

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

1-benzyl-1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]-2,3-diethylguanidine has a molecular weight of 515.66 g/mol, XLogP of 4.67, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]-2,3-diethylguanidine is sourced from PubChem (CID 135885082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).