2-[3-[[4-[6-[5-(4-aminopentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-2-methylsulfanylphenyl]methoxy]propyl]guanidine

C29H35ClFN7O2S — CID 145398381

About 2-[3-[[4-[6-[5-(4-aminopentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-2-methylsulfanylphenyl]methoxy]propyl]guanidine

2-[3-[[4-[6-[5-(4-aminopentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-2-methylsulfanylphenyl]methoxy]propyl]guanidine (PubChem CID 145398381) has the molecular formula C29H35ClFN7O2S and a molecular weight of 600.16 g/mol. Its IUPAC name is 2-[3-[[4-[6-[5-(4-aminopentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-2-methylsulfanylphenyl]methoxy]propyl]guanidine.

Molecular Properties

• Compound Name: 2-[3-[[4-[6-[5-(4-aminopentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-2-methylsulfanylphenyl]methoxy]propyl]guanidine
• PubChem CID: 145398381
• Molecular Formula: C29H35ClFN7O2S
• Molecular Weight: 600.16 g/mol
• Exact Mass: 599.22
• IUPAC Name: 2-[3-[[4-[6-[5-(4-aminopentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-2-methylsulfanylphenyl]methoxy]propyl]guanidine
• SMILES: CSc1cc(-n2cc3cc(-c4cc(CCCC(C)N)cc(Cl)c4F)[nH]c3nc2=O)ccc1COCCCN=C(N)N
• InChI: InChI=1S/C29H35ClFN7O2S/c1-17(32)5-3-6-18-11-22(26(31)23(30)12-18)24-13-20-15-38(29(39)37-27(20)36-24)21-8-7-19(25(14-21)41-2)16-40-10-4-9-35-28(33)34/h7-8,11-15,17H,3-6,9-10,16,32H2,1-2H3,(H4,33,34,35)(H,36,37,39)
• InChIKey: OOBCLOKCJWDABD-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 150.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.16
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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-[5-(4-aminopentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-2-methylsulfanylphenyl]methoxy]propyl]guanidine?

The IUPAC name of 2-[3-[[4-[6-[5-(4-aminopentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-2-methylsulfanylphenyl]methoxy]propyl]guanidine (CID 145398381) is 2-[3-[[4-[6-[5-(4-aminopentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-2-methylsulfanylphenyl]methoxy]propyl]guanidine.

What is the SMILES notation for 2-[3-[[4-[6-[5-(4-aminopentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-2-methylsulfanylphenyl]methoxy]propyl]guanidine?

The canonical SMILES for 2-[3-[[4-[6-[5-(4-aminopentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-2-methylsulfanylphenyl]methoxy]propyl]guanidine is CSc1cc(-n2cc3cc(-c4cc(CCCC(C)N)cc(Cl)c4F)[nH]c3nc2=O)ccc1COCCCN=C(N)N.

What is the InChIKey of 2-[3-[[4-[6-[5-(4-aminopentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-2-methylsulfanylphenyl]methoxy]propyl]guanidine?

The InChIKey is OOBCLOKCJWDABD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35ClFN7O2S/c1-17(32)5-3-6-18-11-22(26(31)23(30)12-18)24-13-20-15-38(29(39)37-27(20)36-24)21-8-7-19(25(14-21)41-2)16-40-10-4-9-35-28(33)34/h7-8,11-15,17H,3-6,9-10,16,32H2,1-2H3,(H4,33,34,35)(H,36,37,39).

What are the key properties of 2-[3-[[4-[6-[5-(4-aminopentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-2-methylsulfanylphenyl]methoxy]propyl]guanidine?

2-[3-[[4-[6-[5-(4-aminopentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-2-methylsulfanylphenyl]methoxy]propyl]guanidine has a molecular weight of 600.16 g/mol, XLogP of 4.75, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[4-[6-[5-(4-aminopentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-2-methylsulfanylphenyl]methoxy]propyl]guanidine is sourced from PubChem (CID 145398381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).