2-[3-[[(1S)-1-[4-[6-[3-[(1R,4R)-4-amino-1-hydroxypentyl]-5-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]propyl]guanidine

C30H37F3N8O2 — CID 122428712

About 2-[3-[[(1S)-1-[4-[6-[3-[(1R,4R)-4-amino-1-hydroxypentyl]-5-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]propyl]guanidine

2-[3-[[(1S)-1-[4-[6-[3-[(1R,4R)-4-amino-1-hydroxypentyl]-5-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]propyl]guanidine (PubChem CID 122428712) has the molecular formula C30H37F3N8O2 and a molecular weight of 598.67 g/mol. Its IUPAC name is 2-[3-[[(1S)-1-[4-[6-[3-[(1R,4R)-4-amino-1-hydroxypentyl]-5-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]propyl]guanidine.

Molecular Properties

• Compound Name: 2-[3-[[(1S)-1-[4-[6-[3-[(1R,4R)-4-amino-1-hydroxypentyl]-5-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]propyl]guanidine
• PubChem CID: 122428712
• Molecular Formula: C30H37F3N8O2
• Molecular Weight: 598.67 g/mol
• Exact Mass: 598.30
• IUPAC Name: 2-[3-[[(1S)-1-[4-[6-[3-[(1R,4R)-4-amino-1-hydroxypentyl]-5-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]propyl]guanidine
• SMILES: C[C@H](NCCCN=C(N)N)c1ccc(-n2cc3cc(-c4cc([C@H](O)CC[C@@H](C)N)cc(C(F)(F)F)c4)[nH]c3nc2=O)cc1
• InChI: InChI=1S/C30H37F3N8O2/c1-17(34)4-9-26(42)21-12-20(13-23(14-21)30(31,32)33)25-15-22-16-41(29(43)40-27(22)39-25)24-7-5-19(6-8-24)18(2)37-10-3-11-38-28(35)36/h5-8,12-18,26,37,42H,3-4,9-11,34H2,1-2H3,(H4,35,36,38)(H,39,40,43)/t17-,18+,26-/m1/s1
• InChIKey: KDHYGCQVRKUEKZ-FIAZIHOUSA-N
• XLogP: 3.87
• TPSA: 173.36 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.67
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

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-[3-[(1R,4R)-4-amino-1-hydroxypentyl]-5-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]propyl]guanidine?

The IUPAC name of 2-[3-[[(1S)-1-[4-[6-[3-[(1R,4R)-4-amino-1-hydroxypentyl]-5-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]propyl]guanidine (CID 122428712) is 2-[3-[[(1S)-1-[4-[6-[3-[(1R,4R)-4-amino-1-hydroxypentyl]-5-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]propyl]guanidine.

What is the SMILES notation for 2-[3-[[(1S)-1-[4-[6-[3-[(1R,4R)-4-amino-1-hydroxypentyl]-5-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]propyl]guanidine?

The canonical SMILES for 2-[3-[[(1S)-1-[4-[6-[3-[(1R,4R)-4-amino-1-hydroxypentyl]-5-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]propyl]guanidine is C[C@H](NCCCN=C(N)N)c1ccc(-n2cc3cc(-c4cc([C@H](O)CC[C@@H](C)N)cc(C(F)(F)F)c4)[nH]c3nc2=O)cc1.

What is the InChIKey of 2-[3-[[(1S)-1-[4-[6-[3-[(1R,4R)-4-amino-1-hydroxypentyl]-5-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]propyl]guanidine?

The InChIKey is KDHYGCQVRKUEKZ-FIAZIHOUSA-N. The full InChI is InChI=1S/C30H37F3N8O2/c1-17(34)4-9-26(42)21-12-20(13-23(14-21)30(31,32)33)25-15-22-16-41(29(43)40-27(22)39-25)24-7-5-19(6-8-24)18(2)37-10-3-11-38-28(35)36/h5-8,12-18,26,37,42H,3-4,9-11,34H2,1-2H3,(H4,35,36,38)(H,39,40,43)/t17-,18+,26-/m1/s1.

What are the key properties of 2-[3-[[(1S)-1-[4-[6-[3-[(1R,4R)-4-amino-1-hydroxypentyl]-5-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]propyl]guanidine?

2-[3-[[(1S)-1-[4-[6-[3-[(1R,4R)-4-amino-1-hydroxypentyl]-5-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]propyl]guanidine has a molecular weight of 598.67 g/mol, XLogP of 3.87, 12 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[(1S)-1-[4-[6-[3-[(1R,4R)-4-amino-1-hydroxypentyl]-5-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]propyl]guanidine is sourced from PubChem (CID 122428712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).