2-[(2R)-2-[[4-[6-[5-[(4R)-4-amino-5-methoxypentyl]-2-fluoro-3-(trifluoromethoxy)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methoxy]-4-(diaminomethylideneamino)butyl]guanidine

C32H40F4N10O4 — CID 122541014

About 2-[(2R)-2-[[4-[6-[5-[(4R)-4-amino-5-methoxypentyl]-2-fluoro-3-(trifluoromethoxy)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methoxy]-4-(diaminomethylideneamino)butyl]guanidine

2-[(2R)-2-[[4-[6-[5-[(4R)-4-amino-5-methoxypentyl]-2-fluoro-3-(trifluoromethoxy)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methoxy]-4-(diaminomethylideneamino)butyl]guanidine (PubChem CID 122541014) has the molecular formula C32H40F4N10O4 and a molecular weight of 704.73 g/mol. Its IUPAC name is 2-[(2R)-2-[[4-[6-[5-[(4R)-4-amino-5-methoxypentyl]-2-fluoro-3-(trifluoromethoxy)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methoxy]-4-(diaminomethylideneamino)butyl]guanidine.

Molecular Properties

• Compound Name: 2-[(2R)-2-[[4-[6-[5-[(4R)-4-amino-5-methoxypentyl]-2-fluoro-3-(trifluoromethoxy)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methoxy]-4-(diaminomethylideneamino)butyl]guanidine
• PubChem CID: 122541014
• Molecular Formula: C32H40F4N10O4
• Molecular Weight: 704.73 g/mol
• Exact Mass: 704.32
• IUPAC Name: 2-[(2R)-2-[[4-[6-[5-[(4R)-4-amino-5-methoxypentyl]-2-fluoro-3-(trifluoromethoxy)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methoxy]-4-(diaminomethylideneamino)butyl]guanidine
• SMILES: COC[C@H](N)CCCc1cc(OC(F)(F)F)c(F)c(-c2cc3cn(-c4ccc(CO[C@H](CCN=C(N)N)CN=C(N)N)cc4)c(=O)nc3[nH]2)c1
• InChI: InChI=1S/C32H40F4N10O4/c1-48-17-21(37)4-2-3-19-11-24(27(33)26(12-19)50-32(34,35)36)25-13-20-15-46(31(47)45-28(20)44-25)22-7-5-18(6-8-22)16-49-23(14-43-30(40)41)9-10-42-29(38)39/h5-8,11-13,15,21,23H,2-4,9-10,14,16-17,37H2,1H3,(H4,38,39,42)(H4,40,41,43)(H,44,45,47)/t21-,23-/m1/s1
• InChIKey: ADCSVUXUYAYNTF-FYYLOGMGSA-N
• XLogP: 2.54
• TPSA: 233.19 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.73
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

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-[(2R)-2-[[4-[6-[5-[(4R)-4-amino-5-methoxypentyl]-2-fluoro-3-(trifluoromethoxy)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methoxy]-4-(diaminomethylideneamino)butyl]guanidine?

The IUPAC name of 2-[(2R)-2-[[4-[6-[5-[(4R)-4-amino-5-methoxypentyl]-2-fluoro-3-(trifluoromethoxy)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methoxy]-4-(diaminomethylideneamino)butyl]guanidine (CID 122541014) is 2-[(2R)-2-[[4-[6-[5-[(4R)-4-amino-5-methoxypentyl]-2-fluoro-3-(trifluoromethoxy)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methoxy]-4-(diaminomethylideneamino)butyl]guanidine.

What is the SMILES notation for 2-[(2R)-2-[[4-[6-[5-[(4R)-4-amino-5-methoxypentyl]-2-fluoro-3-(trifluoromethoxy)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methoxy]-4-(diaminomethylideneamino)butyl]guanidine?

The canonical SMILES for 2-[(2R)-2-[[4-[6-[5-[(4R)-4-amino-5-methoxypentyl]-2-fluoro-3-(trifluoromethoxy)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methoxy]-4-(diaminomethylideneamino)butyl]guanidine is COC[C@H](N)CCCc1cc(OC(F)(F)F)c(F)c(-c2cc3cn(-c4ccc(CO[C@H](CCN=C(N)N)CN=C(N)N)cc4)c(=O)nc3[nH]2)c1.

What is the InChIKey of 2-[(2R)-2-[[4-[6-[5-[(4R)-4-amino-5-methoxypentyl]-2-fluoro-3-(trifluoromethoxy)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methoxy]-4-(diaminomethylideneamino)butyl]guanidine?

The InChIKey is ADCSVUXUYAYNTF-FYYLOGMGSA-N. The full InChI is InChI=1S/C32H40F4N10O4/c1-48-17-21(37)4-2-3-19-11-24(27(33)26(12-19)50-32(34,35)36)25-13-20-15-46(31(47)45-28(20)44-25)22-7-5-18(6-8-22)16-49-23(14-43-30(40)41)9-10-42-29(38)39/h5-8,11-13,15,21,23H,2-4,9-10,14,16-17,37H2,1H3,(H4,38,39,42)(H4,40,41,43)(H,44,45,47)/t21-,23-/m1/s1.

What are the key properties of 2-[(2R)-2-[[4-[6-[5-[(4R)-4-amino-5-methoxypentyl]-2-fluoro-3-(trifluoromethoxy)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methoxy]-4-(diaminomethylideneamino)butyl]guanidine?

2-[(2R)-2-[[4-[6-[5-[(4R)-4-amino-5-methoxypentyl]-2-fluoro-3-(trifluoromethoxy)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methoxy]-4-(diaminomethylideneamino)butyl]guanidine has a molecular weight of 704.73 g/mol, XLogP of 2.54, 17 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R)-2-[[4-[6-[5-[(4R)-4-amino-5-methoxypentyl]-2-fluoro-3-(trifluoromethoxy)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methoxy]-4-(diaminomethylideneamino)butyl]guanidine is sourced from PubChem (CID 122541014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).