2-[3-[[(1S)-1-[4-[6-[4-[(4S)-4-aminopentyl]-6-ethyl-2-pyridinyl]-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]propyl]guanidine

C30H43N9O — CID 123290143

About 2-[3-[[(1S)-1-[4-[6-[4-[(4S)-4-aminopentyl]-6-ethyl-2-pyridinyl]-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]propyl]guanidine

2-[3-[[(1S)-1-[4-[6-[4-[(4S)-4-aminopentyl]-6-ethyl-2-pyridinyl]-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]propyl]guanidine (PubChem CID 123290143) has the molecular formula C30H43N9O and a molecular weight of 545.74 g/mol. Its IUPAC name is 2-[3-[[(1S)-1-[4-[6-[4-[(4S)-4-aminopentyl]-6-ethyl-2-pyridinyl]-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]propyl]guanidine.

Molecular Properties

• Compound Name: 2-[3-[[(1S)-1-[4-[6-[4-[(4S)-4-aminopentyl]-6-ethyl-2-pyridinyl]-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]propyl]guanidine
• PubChem CID: 123290143
• Molecular Formula: C30H43N9O
• Molecular Weight: 545.74 g/mol
• Exact Mass: 545.36
• IUPAC Name: 2-[3-[[(1S)-1-[4-[6-[4-[(4S)-4-aminopentyl]-6-ethyl-2-pyridinyl]-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]propyl]guanidine
• SMILES: CCc1cc(CCC[C@H](C)N)cc(C2=CC3=CN(c4ccc([C@H](C)NCCCN=C(N)N)cc4)C(=O)NC3N2)n1
• InChI: InChI=1S/C30H43N9O/c1-4-24-15-21(8-5-7-19(2)31)16-26(36-24)27-17-23-18-39(30(40)38-28(23)37-27)25-11-9-22(10-12-25)20(3)34-13-6-14-35-29(32)33/h9-12,15-20,28,34,37H,4-8,13-14,31H2,1-3H3,(H,38,40)(H4,32,33,35)/t19-,20-,28?/m0/s1
• InChIKey: QBJJWEMMZHCSQM-NUGJNUBVSA-N
• XLogP: 3.01
• TPSA: 159.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.74
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	6
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-[[(1S)-1-[4-[6-[4-[(4S)-4-aminopentyl]-6-ethyl-2-pyridinyl]-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]propyl]guanidine?

The IUPAC name of 2-[3-[[(1S)-1-[4-[6-[4-[(4S)-4-aminopentyl]-6-ethyl-2-pyridinyl]-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]propyl]guanidine (CID 123290143) is 2-[3-[[(1S)-1-[4-[6-[4-[(4S)-4-aminopentyl]-6-ethyl-2-pyridinyl]-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]propyl]guanidine.

What is the SMILES notation for 2-[3-[[(1S)-1-[4-[6-[4-[(4S)-4-aminopentyl]-6-ethyl-2-pyridinyl]-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]propyl]guanidine?

The canonical SMILES for 2-[3-[[(1S)-1-[4-[6-[4-[(4S)-4-aminopentyl]-6-ethyl-2-pyridinyl]-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]propyl]guanidine is CCc1cc(CCC[C@H](C)N)cc(C2=CC3=CN(c4ccc([C@H](C)NCCCN=C(N)N)cc4)C(=O)NC3N2)n1.

What is the InChIKey of 2-[3-[[(1S)-1-[4-[6-[4-[(4S)-4-aminopentyl]-6-ethyl-2-pyridinyl]-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]propyl]guanidine?

The InChIKey is QBJJWEMMZHCSQM-NUGJNUBVSA-N. The full InChI is InChI=1S/C30H43N9O/c1-4-24-15-21(8-5-7-19(2)31)16-26(36-24)27-17-23-18-39(30(40)38-28(23)37-27)25-11-9-22(10-12-25)20(3)34-13-6-14-35-29(32)33/h9-12,15-20,28,34,37H,4-8,13-14,31H2,1-3H3,(H,38,40)(H4,32,33,35)/t19-,20-,28?/m0/s1.

What are the key properties of 2-[3-[[(1S)-1-[4-[6-[4-[(4S)-4-aminopentyl]-6-ethyl-2-pyridinyl]-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]propyl]guanidine?

2-[3-[[(1S)-1-[4-[6-[4-[(4S)-4-aminopentyl]-6-ethyl-2-pyridinyl]-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]propyl]guanidine has a molecular weight of 545.74 g/mol, XLogP of 3.01, 13 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[(1S)-1-[4-[6-[4-[(4S)-4-aminopentyl]-6-ethyl-2-pyridinyl]-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]propyl]guanidine is sourced from PubChem (CID 123290143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).