2-[3-[[4-[6-[3-ethyl-2-fluoro-5-(4-methylpentyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine

C31H40FN7O — CID 122450444

About 2-[3-[[4-[6-[3-ethyl-2-fluoro-5-(4-methylpentyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine

2-[3-[[4-[6-[3-ethyl-2-fluoro-5-(4-methylpentyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine (PubChem CID 122450444) has the molecular formula C31H40FN7O and a molecular weight of 545.71 g/mol. Its IUPAC name is 2-[3-[[4-[6-[3-ethyl-2-fluoro-5-(4-methylpentyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine.

Molecular Properties

• Compound Name: 2-[3-[[4-[6-[3-ethyl-2-fluoro-5-(4-methylpentyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine
• PubChem CID: 122450444
• Molecular Formula: C31H40FN7O
• Molecular Weight: 545.71 g/mol
• Exact Mass: 545.33
• IUPAC Name: 2-[3-[[4-[6-[3-ethyl-2-fluoro-5-(4-methylpentyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine
• SMILES: CCc1cc(CCCC(C)C)cc(-c2cc3cn(-c4ccc(CNCCCN=C(N)N)cc4)c(=O)nc3[nH]2)c1F
• InChI: InChI=1S/C31H40FN7O/c1-4-23-15-22(8-5-7-20(2)3)16-26(28(23)32)27-17-24-19-39(31(40)38-29(24)37-27)25-11-9-21(10-12-25)18-35-13-6-14-36-30(33)34/h9-12,15-17,19-20,35H,4-8,13-14,18H2,1-3H3,(H4,33,34,36)(H,37,38,40)
• InChIKey: RWINFMAFHUNODJ-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 127.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.71
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

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-ethyl-2-fluoro-5-(4-methylpentyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine?

The IUPAC name of 2-[3-[[4-[6-[3-ethyl-2-fluoro-5-(4-methylpentyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine (CID 122450444) is 2-[3-[[4-[6-[3-ethyl-2-fluoro-5-(4-methylpentyl)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-ethyl-2-fluoro-5-(4-methylpentyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine?

The canonical SMILES for 2-[3-[[4-[6-[3-ethyl-2-fluoro-5-(4-methylpentyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine is CCc1cc(CCCC(C)C)cc(-c2cc3cn(-c4ccc(CNCCCN=C(N)N)cc4)c(=O)nc3[nH]2)c1F.

What is the InChIKey of 2-[3-[[4-[6-[3-ethyl-2-fluoro-5-(4-methylpentyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine?

The InChIKey is RWINFMAFHUNODJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40FN7O/c1-4-23-15-22(8-5-7-20(2)3)16-26(28(23)32)27-17-24-19-39(31(40)38-29(24)37-27)25-11-9-21(10-12-25)18-35-13-6-14-36-30(33)34/h9-12,15-17,19-20,35H,4-8,13-14,18H2,1-3H3,(H4,33,34,36)(H,37,38,40).

What are the key properties of 2-[3-[[4-[6-[3-ethyl-2-fluoro-5-(4-methylpentyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine?

2-[3-[[4-[6-[3-ethyl-2-fluoro-5-(4-methylpentyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine has a molecular weight of 545.71 g/mol, XLogP of 4.81, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[4-[6-[3-ethyl-2-fluoro-5-(4-methylpentyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine is sourced from PubChem (CID 122450444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).