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

C30H37F3N8O2S — CID 122428529

IUPAC2-[3-[[(1S)-1-[4-[6-[3-[(4R)-4-amino-5-hydroxypentyl]-5-(trifluoromethylsulfanyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]propyl]guanidine
SMILESC[C@H](NCCCN=C(N)N)c1ccc(-n2cc3cc(-c4cc(CCC[C@@H](N)CO)cc(SC(F)(F)F)c4)[nH]c3nc2=O)cc1
InChIInChI=1S/C30H37F3N8O2S/c1-18(37-10-3-11-38-28(35)36)20-6-8-24(9-7-20)41-16-22-15-26(39-27(22)40-29(41)43)21-12-19(4-2-5-23(34)17-42)13-25(14-21)44-30(31,32)33/h6-9,12-16,18,23,37,42H,2-5,10-11,17,34H2,1H3,(H4,35,36,38)(H,39,40,43)/t18-,23+/m0/s1
InChIKeyZYRSQJZRHBLLHI-FDDCHVKYSA-N
MW630.74 g/mol
LogP3.95
Rot. Bonds14

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

2-[3-[[(1S)-1-[4-[6-[3-[(4R)-4-amino-5-hydroxypentyl]-5-(trifluoromethylsulfanyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]propyl]guanidine (PubChem CID 122428529) has the molecular formula C30H37F3N8O2S and a molecular weight of 630.74 g/mol. Its IUPAC name is 2-[3-[[(1S)-1-[4-[6-[3-[(4R)-4-amino-5-hydroxypentyl]-5-(trifluoromethylsulfanyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]propyl]guanidine.

Molecular Properties

Compound Name2-[3-[[(1S)-1-[4-[6-[3-[(4R)-4-amino-5-hydroxypentyl]-5-(trifluoromethylsulfanyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]propyl]guanidine
PubChem CID122428529
Molecular FormulaC30H37F3N8O2S
Molecular Weight630.74 g/mol
Exact Mass630.27
IUPAC Name2-[3-[[(1S)-1-[4-[6-[3-[(4R)-4-amino-5-hydroxypentyl]-5-(trifluoromethylsulfanyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]propyl]guanidine
SMILESC[C@H](NCCCN=C(N)N)c1ccc(-n2cc3cc(-c4cc(CCC[C@@H](N)CO)cc(SC(F)(F)F)c4)[nH]c3nc2=O)cc1
InChIInChI=1S/C30H37F3N8O2S/c1-18(37-10-3-11-38-28(35)36)20-6-8-24(9-7-20)41-16-22-15-26(39-27(22)40-29(41)43)21-12-19(4-2-5-23(34)17-42)13-25(14-21)44-30(31,32)33/h6-9,12-16,18,23,37,42H,2-5,10-11,17,34H2,1H3,(H4,35,36,38)(H,39,40,43)/t18-,23+/m0/s1
InChIKeyZYRSQJZRHBLLHI-FDDCHVKYSA-N
XLogP3.95
TPSA173.36 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.74
LogP ≤ 53.95
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(1S)-1-[4-[6-[3-[(4R)-4-amino-5-hydroxypentyl]-5-(trifluoromethylsulfanyl)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-[(4R)-4-amino-5-hydroxypentyl]-5-(trifluoromethylsulfanyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]propyl]guanidine (CID 122428529) is 2-[3-[[(1S)-1-[4-[6-[3-[(4R)-4-amino-5-hydroxypentyl]-5-(trifluoromethylsulfanyl)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-[(4R)-4-amino-5-hydroxypentyl]-5-(trifluoromethylsulfanyl)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-[(4R)-4-amino-5-hydroxypentyl]-5-(trifluoromethylsulfanyl)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(CCC[C@@H](N)CO)cc(SC(F)(F)F)c4)[nH]c3nc2=O)cc1.
What is the InChIKey of 2-[3-[[(1S)-1-[4-[6-[3-[(4R)-4-amino-5-hydroxypentyl]-5-(trifluoromethylsulfanyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]propyl]guanidine?
The InChIKey is ZYRSQJZRHBLLHI-FDDCHVKYSA-N. The full InChI is InChI=1S/C30H37F3N8O2S/c1-18(37-10-3-11-38-28(35)36)20-6-8-24(9-7-20)41-16-22-15-26(39-27(22)40-29(41)43)21-12-19(4-2-5-23(34)17-42)13-25(14-21)44-30(31,32)33/h6-9,12-16,18,23,37,42H,2-5,10-11,17,34H2,1H3,(H4,35,36,38)(H,39,40,43)/t18-,23+/m0/s1.
What are the key properties of 2-[3-[[(1S)-1-[4-[6-[3-[(4R)-4-amino-5-hydroxypentyl]-5-(trifluoromethylsulfanyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]propyl]guanidine?
2-[3-[[(1S)-1-[4-[6-[3-[(4R)-4-amino-5-hydroxypentyl]-5-(trifluoromethylsulfanyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]propyl]guanidine has a molecular weight of 630.74 g/mol, XLogP of 3.95, 14 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[(1S)-1-[4-[6-[3-[(4R)-4-amino-5-hydroxypentyl]-5-(trifluoromethylsulfanyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]propyl]guanidine is sourced from PubChem (CID 122428529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).