2-carbamimidoyl-1,1-dimethylguanidine;3-[4-[2-(1,5-dimethyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)ethoxy]phenyl]-2-ethoxypropanoic acid

C27H41N9O5 — CID 176520441

About 2-carbamimidoyl-1,1-dimethylguanidine;3-[4-[2-(1,5-dimethyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)ethoxy]phenyl]-2-ethoxypropanoic acid

2-carbamimidoyl-1,1-dimethylguanidine;3-[4-[2-(1,5-dimethyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)ethoxy]phenyl]-2-ethoxypropanoic acid (PubChem CID 176520441) has the molecular formula C27H41N9O5 and a molecular weight of 571.68 g/mol. Its IUPAC name is 2-carbamimidoyl-1,1-dimethylguanidine;3-[4-[2-(1,5-dimethyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)ethoxy]phenyl]-2-ethoxypropanoic acid.

Molecular Properties

• Compound Name: 2-carbamimidoyl-1,1-dimethylguanidine;3-[4-[2-(1,5-dimethyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)ethoxy]phenyl]-2-ethoxypropanoic acid
• PubChem CID: 176520441
• Molecular Formula: C27H41N9O5
• Molecular Weight: 571.68 g/mol
• Exact Mass: 571.32
• IUPAC Name: 2-carbamimidoyl-1,1-dimethylguanidine;3-[4-[2-(1,5-dimethyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)ethoxy]phenyl]-2-ethoxypropanoic acid
• SMILES: CCCc1nn(C)c2c(=O)n(CCOc3ccc(CC(OCC)C(=O)O)cc3)c(C)nc12.[H]/N=C(\N)N=C(N)N(C)C
• InChI: InChI=1S/C23H30N4O5.C4H11N5/c1-5-7-18-20-21(26(4)25-18)22(28)27(15(3)24-20)12-13-32-17-10-8-16(9-11-17)14-19(23(29)30)31-6-2;1-9(2)4(7)8-3(5)6/h8-11,19H,5-7,12-14H2,1-4H3,(H,29,30);1-2H3,(H5,5,6,7,8)
• InChIKey: APMUKCYZHKVAQT-UHFFFAOYSA-N
• XLogP: 1.26
• TPSA: 199.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.68
LogP ≤ 5	1.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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 2-carbamimidoyl-1,1-dimethylguanidine;3-[4-[2-(1,5-dimethyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)ethoxy]phenyl]-2-ethoxypropanoic acid?

The IUPAC name of 2-carbamimidoyl-1,1-dimethylguanidine;3-[4-[2-(1,5-dimethyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)ethoxy]phenyl]-2-ethoxypropanoic acid (CID 176520441) is 2-carbamimidoyl-1,1-dimethylguanidine;3-[4-[2-(1,5-dimethyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)ethoxy]phenyl]-2-ethoxypropanoic acid.

What is the SMILES notation for 2-carbamimidoyl-1,1-dimethylguanidine;3-[4-[2-(1,5-dimethyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)ethoxy]phenyl]-2-ethoxypropanoic acid?

The canonical SMILES for 2-carbamimidoyl-1,1-dimethylguanidine;3-[4-[2-(1,5-dimethyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)ethoxy]phenyl]-2-ethoxypropanoic acid is CCCc1nn(C)c2c(=O)n(CCOc3ccc(CC(OCC)C(=O)O)cc3)c(C)nc12.[H]/N=C(\N)N=C(N)N(C)C.

What is the InChIKey of 2-carbamimidoyl-1,1-dimethylguanidine;3-[4-[2-(1,5-dimethyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)ethoxy]phenyl]-2-ethoxypropanoic acid?

The InChIKey is APMUKCYZHKVAQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O5.C4H11N5/c1-5-7-18-20-21(26(4)25-18)22(28)27(15(3)24-20)12-13-32-17-10-8-16(9-11-17)14-19(23(29)30)31-6-2;1-9(2)4(7)8-3(5)6/h8-11,19H,5-7,12-14H2,1-4H3,(H,29,30);1-2H3,(H5,5,6,7,8).

What are the key properties of 2-carbamimidoyl-1,1-dimethylguanidine;3-[4-[2-(1,5-dimethyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)ethoxy]phenyl]-2-ethoxypropanoic acid?

2-carbamimidoyl-1,1-dimethylguanidine;3-[4-[2-(1,5-dimethyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)ethoxy]phenyl]-2-ethoxypropanoic acid has a molecular weight of 571.68 g/mol, XLogP of 1.26, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-carbamimidoyl-1,1-dimethylguanidine;3-[4-[2-(1,5-dimethyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)ethoxy]phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 176520441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).