2-[3-[[4-[6-[3-[2-(2-methoxyethoxy)ethoxy]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine

C28H35N7O4 — CID 66581726

About 2-[3-[[4-[6-[3-[2-(2-methoxyethoxy)ethoxy]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine

2-[3-[[4-[6-[3-[2-(2-methoxyethoxy)ethoxy]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine (PubChem CID 66581726) has the molecular formula C28H35N7O4 and a molecular weight of 533.63 g/mol. Its IUPAC name is 2-[3-[[4-[6-[3-[2-(2-methoxyethoxy)ethoxy]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine.

Molecular Properties

• Compound Name: 2-[3-[[4-[6-[3-[2-(2-methoxyethoxy)ethoxy]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine
• PubChem CID: 66581726
• Molecular Formula: C28H35N7O4
• Molecular Weight: 533.63 g/mol
• Exact Mass: 533.28
• IUPAC Name: 2-[3-[[4-[6-[3-[2-(2-methoxyethoxy)ethoxy]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine
• SMILES: COCCOCCOc1cccc(-c2cc3cn(-c4ccc(CNCCCN=C(N)N)cc4)c(=O)nc3[nH]2)c1
• InChI: InChI=1S/C28H35N7O4/c1-37-12-13-38-14-15-39-24-5-2-4-21(16-24)25-17-22-19-35(28(36)34-26(22)33-25)23-8-6-20(7-9-23)18-31-10-3-11-32-27(29)30/h2,4-9,16-17,19,31H,3,10-15,18H2,1H3,(H4,29,30,32)(H,33,34,36)
• InChIKey: YPSOYSKGRNQSOS-UHFFFAOYSA-N
• XLogP: 2.18
• TPSA: 154.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.63
LogP ≤ 5	2.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[4-[6-[3-[2-(2-methoxyethoxy)ethoxy]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine?

The IUPAC name of 2-[3-[[4-[6-[3-[2-(2-methoxyethoxy)ethoxy]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine (CID 66581726) is 2-[3-[[4-[6-[3-[2-(2-methoxyethoxy)ethoxy]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine.

What is the SMILES notation for 2-[3-[[4-[6-[3-[2-(2-methoxyethoxy)ethoxy]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine?

The canonical SMILES for 2-[3-[[4-[6-[3-[2-(2-methoxyethoxy)ethoxy]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine is COCCOCCOc1cccc(-c2cc3cn(-c4ccc(CNCCCN=C(N)N)cc4)c(=O)nc3[nH]2)c1.

What is the InChIKey of 2-[3-[[4-[6-[3-[2-(2-methoxyethoxy)ethoxy]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine?

The InChIKey is YPSOYSKGRNQSOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N7O4/c1-37-12-13-38-14-15-39-24-5-2-4-21(16-24)25-17-22-19-35(28(36)34-26(22)33-25)23-8-6-20(7-9-23)18-31-10-3-11-32-27(29)30/h2,4-9,16-17,19,31H,3,10-15,18H2,1H3,(H4,29,30,32)(H,33,34,36).

What are the key properties of 2-[3-[[4-[6-[3-[2-(2-methoxyethoxy)ethoxy]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine?

2-[3-[[4-[6-[3-[2-(2-methoxyethoxy)ethoxy]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine has a molecular weight of 533.63 g/mol, XLogP of 2.18, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[4-[6-[3-[2-(2-methoxyethoxy)ethoxy]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine is sourced from PubChem (CID 66581726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).