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

C28H33ClFN7O2 — CID 145154341

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

2-[3-[[4-[6-[5-(4-aminopentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methoxy]propyl]guanidine (PubChem CID 145154341) has the molecular formula C28H33ClFN7O2 and a molecular weight of 554.07 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]phenyl]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]phenyl]methoxy]propyl]guanidine
• PubChem CID: 145154341
• Molecular Formula: C28H33ClFN7O2
• Molecular Weight: 554.07 g/mol
• Exact Mass: 553.24
• IUPAC Name: 2-[3-[[4-[6-[5-(4-aminopentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methoxy]propyl]guanidine
• SMILES: CC(N)CCCc1cc(Cl)c(F)c(-c2cc3cn(-c4ccc(COCCCN=C(N)N)cc4)c(=O)nc3[nH]2)c1
• InChI: InChI=1S/C28H33ClFN7O2/c1-17(31)4-2-5-19-12-22(25(30)23(29)13-19)24-14-20-15-37(28(38)36-26(20)35-24)21-8-6-18(7-9-21)16-39-11-3-10-34-27(32)33/h6-9,12-15,17H,2-5,10-11,16,31H2,1H3,(H4,32,33,34)(H,35,36,38)
• InChIKey: ZVQZBXPANQFMNW-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 150.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.07
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	4
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-[5-(4-aminopentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]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]phenyl]methoxy]propyl]guanidine (CID 145154341) is 2-[3-[[4-[6-[5-(4-aminopentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]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]phenyl]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]phenyl]methoxy]propyl]guanidine is CC(N)CCCc1cc(Cl)c(F)c(-c2cc3cn(-c4ccc(COCCCN=C(N)N)cc4)c(=O)nc3[nH]2)c1.

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]phenyl]methoxy]propyl]guanidine?

The InChIKey is ZVQZBXPANQFMNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClFN7O2/c1-17(31)4-2-5-19-12-22(25(30)23(29)13-19)24-14-20-15-37(28(38)36-26(20)35-24)21-8-6-18(7-9-21)16-39-11-3-10-34-27(32)33/h6-9,12-15,17H,2-5,10-11,16,31H2,1H3,(H4,32,33,34)(H,35,36,38).

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]phenyl]methoxy]propyl]guanidine?

2-[3-[[4-[6-[5-(4-aminopentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methoxy]propyl]guanidine has a molecular weight of 554.07 g/mol, XLogP of 4.02, 12 rotatable bonds, 4 hydrogen bond donors, and 6 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]phenyl]methoxy]propyl]guanidine is sourced from PubChem (CID 145154341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).