2-[(3S)-3-[[(1S)-1-[4-[6-[5-[(4S)-4-aminopentyl]-2-fluoro-3-(trifluoromethoxy)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]pent-4-enyl]guanidine

C32H38F4N8O2 — CID 122428614

About 2-[(3S)-3-[[(1S)-1-[4-[6-[5-[(4S)-4-aminopentyl]-2-fluoro-3-(trifluoromethoxy)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]pent-4-enyl]guanidine

2-[(3S)-3-[[(1S)-1-[4-[6-[5-[(4S)-4-aminopentyl]-2-fluoro-3-(trifluoromethoxy)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]pent-4-enyl]guanidine (PubChem CID 122428614) has the molecular formula C32H38F4N8O2 and a molecular weight of 642.70 g/mol. Its IUPAC name is 2-[(3S)-3-[[(1S)-1-[4-[6-[5-[(4S)-4-aminopentyl]-2-fluoro-3-(trifluoromethoxy)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]pent-4-enyl]guanidine.

Molecular Properties

• Compound Name: 2-[(3S)-3-[[(1S)-1-[4-[6-[5-[(4S)-4-aminopentyl]-2-fluoro-3-(trifluoromethoxy)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]pent-4-enyl]guanidine
• PubChem CID: 122428614
• Molecular Formula: C32H38F4N8O2
• Molecular Weight: 642.70 g/mol
• Exact Mass: 642.31
• IUPAC Name: 2-[(3S)-3-[[(1S)-1-[4-[6-[5-[(4S)-4-aminopentyl]-2-fluoro-3-(trifluoromethoxy)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]pent-4-enyl]guanidine
• SMILES: C=C[C@H](CCN=C(N)N)N[C@@H](C)c1ccc(-n2cc3cc(-c4cc(CCC[C@H](C)N)cc(OC(F)(F)F)c4F)[nH]c3nc2=O)cc1
• InChI: InChI=1S/C32H38F4N8O2/c1-4-23(12-13-40-30(38)39)41-19(3)21-8-10-24(11-9-21)44-17-22-16-26(42-29(22)43-31(44)45)25-14-20(7-5-6-18(2)37)15-27(28(25)33)46-32(34,35)36/h4,8-11,14-19,23,41H,1,5-7,12-13,37H2,2-3H3,(H4,38,39,40)(H,42,43,45)/t18-,19-,23+/m0/s1
• InChIKey: RWZBZSAOYWXTTB-SFYKDHMMSA-N
• XLogP: 4.96
• TPSA: 162.36 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	642.70
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-[[(1S)-1-[4-[6-[5-[(4S)-4-aminopentyl]-2-fluoro-3-(trifluoromethoxy)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]pent-4-enyl]guanidine?

The IUPAC name of 2-[(3S)-3-[[(1S)-1-[4-[6-[5-[(4S)-4-aminopentyl]-2-fluoro-3-(trifluoromethoxy)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]pent-4-enyl]guanidine (CID 122428614) is 2-[(3S)-3-[[(1S)-1-[4-[6-[5-[(4S)-4-aminopentyl]-2-fluoro-3-(trifluoromethoxy)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]pent-4-enyl]guanidine.

What is the SMILES notation for 2-[(3S)-3-[[(1S)-1-[4-[6-[5-[(4S)-4-aminopentyl]-2-fluoro-3-(trifluoromethoxy)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]pent-4-enyl]guanidine?

The canonical SMILES for 2-[(3S)-3-[[(1S)-1-[4-[6-[5-[(4S)-4-aminopentyl]-2-fluoro-3-(trifluoromethoxy)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]pent-4-enyl]guanidine is C=C[C@H](CCN=C(N)N)N[C@@H](C)c1ccc(-n2cc3cc(-c4cc(CCC[C@H](C)N)cc(OC(F)(F)F)c4F)[nH]c3nc2=O)cc1.

What is the InChIKey of 2-[(3S)-3-[[(1S)-1-[4-[6-[5-[(4S)-4-aminopentyl]-2-fluoro-3-(trifluoromethoxy)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]pent-4-enyl]guanidine?

The InChIKey is RWZBZSAOYWXTTB-SFYKDHMMSA-N. The full InChI is InChI=1S/C32H38F4N8O2/c1-4-23(12-13-40-30(38)39)41-19(3)21-8-10-24(11-9-21)44-17-22-16-26(42-29(22)43-31(44)45)25-14-20(7-5-6-18(2)37)15-27(28(25)33)46-32(34,35)36/h4,8-11,14-19,23,41H,1,5-7,12-13,37H2,2-3H3,(H4,38,39,40)(H,42,43,45)/t18-,19-,23+/m0/s1.

What are the key properties of 2-[(3S)-3-[[(1S)-1-[4-[6-[5-[(4S)-4-aminopentyl]-2-fluoro-3-(trifluoromethoxy)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]pent-4-enyl]guanidine?

2-[(3S)-3-[[(1S)-1-[4-[6-[5-[(4S)-4-aminopentyl]-2-fluoro-3-(trifluoromethoxy)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]pent-4-enyl]guanidine has a molecular weight of 642.70 g/mol, XLogP of 4.96, 14 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-3-[[(1S)-1-[4-[6-[5-[(4S)-4-aminopentyl]-2-fluoro-3-(trifluoromethoxy)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]pent-4-enyl]guanidine is sourced from PubChem (CID 122428614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).