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

C28H37N9O2 — CID 134447055

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

2-[3-[[4-[6-[3-[3-(2-aminoethylamino)propoxy]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine (PubChem CID 134447055) has the molecular formula C28H37N9O2 and a molecular weight of 531.67 g/mol. Its IUPAC name is 2-[3-[[4-[6-[3-[3-(2-aminoethylamino)propoxy]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine.

Molecular Properties

• Compound Name: 2-[3-[[4-[6-[3-[3-(2-aminoethylamino)propoxy]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine
• PubChem CID: 134447055
• Molecular Formula: C28H37N9O2
• Molecular Weight: 531.67 g/mol
• Exact Mass: 531.31
• IUPAC Name: 2-[3-[[4-[6-[3-[3-(2-aminoethylamino)propoxy]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine
• SMILES: NCCNCCCOc1cccc(-c2cc3cn(-c4ccc(CNCCCN=C(N)N)cc4)c(=O)nc3[nH]2)c1
• InChI: InChI=1S/C28H37N9O2/c29-10-14-32-12-3-15-39-24-5-1-4-21(16-24)25-17-22-19-37(28(38)36-26(22)35-25)23-8-6-20(7-9-23)18-33-11-2-13-34-27(30)31/h1,4-9,16-17,19,32-33H,2-3,10-15,18,29H2,(H4,30,31,34)(H,35,36,38)
• InChIKey: NRLOAZMVYUXQOR-UHFFFAOYSA-N
• XLogP: 1.45
• TPSA: 174.39 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.67
LogP ≤ 5	1.45
H-Bond Donors ≤ 5	6
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-[3-(2-aminoethylamino)propoxy]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine?

The IUPAC name of 2-[3-[[4-[6-[3-[3-(2-aminoethylamino)propoxy]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine (CID 134447055) is 2-[3-[[4-[6-[3-[3-(2-aminoethylamino)propoxy]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-[3-(2-aminoethylamino)propoxy]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine?

The canonical SMILES for 2-[3-[[4-[6-[3-[3-(2-aminoethylamino)propoxy]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine is NCCNCCCOc1cccc(-c2cc3cn(-c4ccc(CNCCCN=C(N)N)cc4)c(=O)nc3[nH]2)c1.

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

The InChIKey is NRLOAZMVYUXQOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N9O2/c29-10-14-32-12-3-15-39-24-5-1-4-21(16-24)25-17-22-19-37(28(38)36-26(22)35-25)23-8-6-20(7-9-23)18-33-11-2-13-34-27(30)31/h1,4-9,16-17,19,32-33H,2-3,10-15,18,29H2,(H4,30,31,34)(H,35,36,38).

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

2-[3-[[4-[6-[3-[3-(2-aminoethylamino)propoxy]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine has a molecular weight of 531.67 g/mol, XLogP of 1.45, 15 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[4-[6-[3-[3-(2-aminoethylamino)propoxy]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine is sourced from PubChem (CID 134447055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).