2-[(3R)-1-[[(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]-5-hydroxypentan-3-yl]guanidine

C32H40F4N8O3 — CID 122428239

About 2-[(3R)-1-[[(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]-5-hydroxypentan-3-yl]guanidine

2-[(3R)-1-[[(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]-5-hydroxypentan-3-yl]guanidine (PubChem CID 122428239) has the molecular formula C32H40F4N8O3 and a molecular weight of 660.72 g/mol. Its IUPAC name is 2-[(3R)-1-[[(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]-5-hydroxypentan-3-yl]guanidine.

Molecular Properties

• Compound Name: 2-[(3R)-1-[[(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]-5-hydroxypentan-3-yl]guanidine
• PubChem CID: 122428239
• Molecular Formula: C32H40F4N8O3
• Molecular Weight: 660.72 g/mol
• Exact Mass: 660.32
• IUPAC Name: 2-[(3R)-1-[[(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]-5-hydroxypentan-3-yl]guanidine
• SMILES: C[C@H](N)CCCc1cc(OC(F)(F)F)c(F)c(-c2cc3cn(-c4ccc([C@H](C)NCC[C@H](CCO)N=C(N)N)cc4)c(=O)nc3[nH]2)c1
• InChI: InChI=1S/C32H40F4N8O3/c1-18(37)4-3-5-20-14-25(28(33)27(15-20)47-32(34,35)36)26-16-22-17-44(31(46)43-29(22)42-26)24-8-6-21(7-9-24)19(2)40-12-10-23(11-13-45)41-30(38)39/h6-9,14-19,23,40,45H,3-5,10-13,37H2,1-2H3,(H4,38,39,41)(H,42,43,46)/t18-,19-,23+/m0/s1
• InChIKey: ZPDREKVUTWISSA-SFYKDHMMSA-N
• XLogP: 4.15
• TPSA: 182.59 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.72
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1-[[(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]-5-hydroxypentan-3-yl]guanidine?

The IUPAC name of 2-[(3R)-1-[[(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]-5-hydroxypentan-3-yl]guanidine (CID 122428239) is 2-[(3R)-1-[[(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]-5-hydroxypentan-3-yl]guanidine.

What is the SMILES notation for 2-[(3R)-1-[[(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]-5-hydroxypentan-3-yl]guanidine?

The canonical SMILES for 2-[(3R)-1-[[(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]-5-hydroxypentan-3-yl]guanidine is C[C@H](N)CCCc1cc(OC(F)(F)F)c(F)c(-c2cc3cn(-c4ccc([C@H](C)NCC[C@H](CCO)N=C(N)N)cc4)c(=O)nc3[nH]2)c1.

What is the InChIKey of 2-[(3R)-1-[[(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]-5-hydroxypentan-3-yl]guanidine?

The InChIKey is ZPDREKVUTWISSA-SFYKDHMMSA-N. The full InChI is InChI=1S/C32H40F4N8O3/c1-18(37)4-3-5-20-14-25(28(33)27(15-20)47-32(34,35)36)26-16-22-17-44(31(46)43-29(22)42-26)24-8-6-21(7-9-24)19(2)40-12-10-23(11-13-45)41-30(38)39/h6-9,14-19,23,40,45H,3-5,10-13,37H2,1-2H3,(H4,38,39,41)(H,42,43,46)/t18-,19-,23+/m0/s1.

What are the key properties of 2-[(3R)-1-[[(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]-5-hydroxypentan-3-yl]guanidine?

2-[(3R)-1-[[(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]-5-hydroxypentan-3-yl]guanidine has a molecular weight of 660.72 g/mol, XLogP of 4.15, 15 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R)-1-[[(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]-5-hydroxypentan-3-yl]guanidine is sourced from PubChem (CID 122428239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).