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

C30H37F3N8O2S — CID 122428048

IUPAC2-[3-[[(1S)-1-[4-[6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethylsulfinyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]propyl]guanidine
SMILESC[C@H](N)CCCc1cc(-c2cc3cn(-c4ccc([C@H](C)NCCCN=C(N)N)cc4)c(=O)nc3[nH]2)cc(S(=O)C(F)(F)F)c1
InChIInChI=1S/C30H37F3N8O2S/c1-18(34)5-3-6-20-13-22(15-25(14-20)44(43)30(31,32)33)26-16-23-17-41(29(42)40-27(23)39-26)24-9-7-21(8-10-24)19(2)37-11-4-12-38-28(35)36/h7-10,13-19,37H,3-6,11-12,34H2,1-2H3,(H4,35,36,38)(H,39,40,42)/t18-,19-,44?/m0/s1
InChIKeyAMPRSVQPOKOENT-FZAYALQASA-N
MW630.74 g/mol
LogP3.99
Rot. Bonds13

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

2-[3-[[(1S)-1-[4-[6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethylsulfinyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]propyl]guanidine (PubChem CID 122428048) 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-[(4S)-4-aminopentyl]-5-(trifluoromethylsulfinyl)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-[(4S)-4-aminopentyl]-5-(trifluoromethylsulfinyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]propyl]guanidine
PubChem CID122428048
Molecular FormulaC30H37F3N8O2S
Molecular Weight630.74 g/mol
Exact Mass630.27
IUPAC Name2-[3-[[(1S)-1-[4-[6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethylsulfinyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]propyl]guanidine
SMILESC[C@H](N)CCCc1cc(-c2cc3cn(-c4ccc([C@H](C)NCCCN=C(N)N)cc4)c(=O)nc3[nH]2)cc(S(=O)C(F)(F)F)c1
InChIInChI=1S/C30H37F3N8O2S/c1-18(34)5-3-6-20-13-22(15-25(14-20)44(43)30(31,32)33)26-16-23-17-41(29(42)40-27(23)39-26)24-9-7-21(8-10-24)19(2)37-11-4-12-38-28(35)36/h7-10,13-19,37H,3-6,11-12,34H2,1-2H3,(H4,35,36,38)(H,39,40,42)/t18-,19-,44?/m0/s1
InChIKeyAMPRSVQPOKOENT-FZAYALQASA-N
XLogP3.99
TPSA170.20 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.74
LogP ≤ 53.99
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(1S)-1-[4-[6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethylsulfinyl)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-[(4S)-4-aminopentyl]-5-(trifluoromethylsulfinyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]propyl]guanidine (CID 122428048) is 2-[3-[[(1S)-1-[4-[6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethylsulfinyl)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-[(4S)-4-aminopentyl]-5-(trifluoromethylsulfinyl)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-[(4S)-4-aminopentyl]-5-(trifluoromethylsulfinyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]propyl]guanidine is C[C@H](N)CCCc1cc(-c2cc3cn(-c4ccc([C@H](C)NCCCN=C(N)N)cc4)c(=O)nc3[nH]2)cc(S(=O)C(F)(F)F)c1.
What is the InChIKey of 2-[3-[[(1S)-1-[4-[6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethylsulfinyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]propyl]guanidine?
The InChIKey is AMPRSVQPOKOENT-FZAYALQASA-N. The full InChI is InChI=1S/C30H37F3N8O2S/c1-18(34)5-3-6-20-13-22(15-25(14-20)44(43)30(31,32)33)26-16-23-17-41(29(42)40-27(23)39-26)24-9-7-21(8-10-24)19(2)37-11-4-12-38-28(35)36/h7-10,13-19,37H,3-6,11-12,34H2,1-2H3,(H4,35,36,38)(H,39,40,42)/t18-,19-,44?/m0/s1.
What are the key properties of 2-[3-[[(1S)-1-[4-[6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethylsulfinyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]propyl]guanidine?
2-[3-[[(1S)-1-[4-[6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethylsulfinyl)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 3.99, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[(1S)-1-[4-[6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethylsulfinyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]propyl]guanidine is sourced from PubChem (CID 122428048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).