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

C28H33F3N8O — CID 66581921

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

2-[3-[[4-[6-[3-(4-aminobutyl)-5-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine (PubChem CID 66581921) has the molecular formula C28H33F3N8O and a molecular weight of 554.62 g/mol. Its IUPAC name is 2-[3-[[4-[6-[3-(4-aminobutyl)-5-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine.

Molecular Properties

• Compound Name: 2-[3-[[4-[6-[3-(4-aminobutyl)-5-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine
• PubChem CID: 66581921
• Molecular Formula: C28H33F3N8O
• Molecular Weight: 554.62 g/mol
• Exact Mass: 554.27
• IUPAC Name: 2-[3-[[4-[6-[3-(4-aminobutyl)-5-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine
• SMILES: NCCCCc1cc(-c2cc3cn(-c4ccc(CNCCCN=C(N)N)cc4)c(=O)nc3[nH]2)cc(C(F)(F)F)c1
• InChI: InChI=1S/C28H33F3N8O/c29-28(30,31)22-13-19(4-1-2-9-32)12-20(14-22)24-15-21-17-39(27(40)38-25(21)37-24)23-7-5-18(6-8-23)16-35-10-3-11-36-26(33)34/h5-8,12-15,17,35H,1-4,9-11,16,32H2,(H4,33,34,36)(H,37,38,40)
• InChIKey: ZIWPFRPUOVIRAS-UHFFFAOYSA-N
• XLogP: 3.43
• TPSA: 153.13 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.62
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

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

The IUPAC name of 2-[3-[[4-[6-[3-(4-aminobutyl)-5-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine (CID 66581921) is 2-[3-[[4-[6-[3-(4-aminobutyl)-5-(trifluoromethyl)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-(4-aminobutyl)-5-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine?

The canonical SMILES for 2-[3-[[4-[6-[3-(4-aminobutyl)-5-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine is NCCCCc1cc(-c2cc3cn(-c4ccc(CNCCCN=C(N)N)cc4)c(=O)nc3[nH]2)cc(C(F)(F)F)c1.

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

The InChIKey is ZIWPFRPUOVIRAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F3N8O/c29-28(30,31)22-13-19(4-1-2-9-32)12-20(14-22)24-15-21-17-39(27(40)38-25(21)37-24)23-7-5-18(6-8-23)16-35-10-3-11-36-26(33)34/h5-8,12-15,17,35H,1-4,9-11,16,32H2,(H4,33,34,36)(H,37,38,40).

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

2-[3-[[4-[6-[3-(4-aminobutyl)-5-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine has a molecular weight of 554.62 g/mol, XLogP of 3.43, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[4-[6-[3-(4-aminobutyl)-5-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine is sourced from PubChem (CID 66581921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).