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

C31H35F3N8O3 — CID 122428197

IUPAC2-[3-[(4S)-4-[4-[6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-2-oxo-1,3-oxazolidin-3-yl]propyl]guanidine
SMILESC[C@H](N)CCCc1cc(-c2cc3cn(-c4ccc([C@H]5COC(=O)N5CCCN=C(N)N)cc4)c(=O)nc3[nH]2)cc(C(F)(F)F)c1
InChIInChI=1S/C31H35F3N8O3/c1-18(35)4-2-5-19-12-21(14-23(13-19)31(32,33)34)25-15-22-16-42(29(43)40-27(22)39-25)24-8-6-20(7-9-24)26-17-45-30(44)41(26)11-3-10-38-28(36)37/h6-9,12-16,18,26H,2-5,10-11,17,35H2,1H3,(H4,36,37,38)(H,39,40,43)/t18-,26+/m0/s1
InChIKeyRGHDOFBONDSJNA-HFJWLAOPSA-N
MW624.67 g/mol
LogP4.23
Rot. Bonds11

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

2-[3-[(4S)-4-[4-[6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-2-oxo-1,3-oxazolidin-3-yl]propyl]guanidine (PubChem CID 122428197) has the molecular formula C31H35F3N8O3 and a molecular weight of 624.67 g/mol. Its IUPAC name is 2-[3-[(4S)-4-[4-[6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-2-oxo-1,3-oxazolidin-3-yl]propyl]guanidine.

Molecular Properties

Compound Name2-[3-[(4S)-4-[4-[6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-2-oxo-1,3-oxazolidin-3-yl]propyl]guanidine
PubChem CID122428197
Molecular FormulaC31H35F3N8O3
Molecular Weight624.67 g/mol
Exact Mass624.28
IUPAC Name2-[3-[(4S)-4-[4-[6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-2-oxo-1,3-oxazolidin-3-yl]propyl]guanidine
SMILESC[C@H](N)CCCc1cc(-c2cc3cn(-c4ccc([C@H]5COC(=O)N5CCCN=C(N)N)cc4)c(=O)nc3[nH]2)cc(C(F)(F)F)c1
InChIInChI=1S/C31H35F3N8O3/c1-18(35)4-2-5-19-12-21(14-23(13-19)31(32,33)34)25-15-22-16-42(29(43)40-27(22)39-25)24-8-6-20(7-9-24)26-17-45-30(44)41(26)11-3-10-38-28(36)37/h6-9,12-16,18,26H,2-5,10-11,17,35H2,1H3,(H4,36,37,38)(H,39,40,43)/t18-,26+/m0/s1
InChIKeyRGHDOFBONDSJNA-HFJWLAOPSA-N
XLogP4.23
TPSA170.64 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.67
LogP ≤ 54.23
H-Bond Donors ≤ 54
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-[(4S)-4-[4-[6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-2-oxo-1,3-oxazolidin-3-yl]propyl]guanidine?
The IUPAC name of 2-[3-[(4S)-4-[4-[6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-2-oxo-1,3-oxazolidin-3-yl]propyl]guanidine (CID 122428197) is 2-[3-[(4S)-4-[4-[6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-2-oxo-1,3-oxazolidin-3-yl]propyl]guanidine.
What is the SMILES notation for 2-[3-[(4S)-4-[4-[6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-2-oxo-1,3-oxazolidin-3-yl]propyl]guanidine?
The canonical SMILES for 2-[3-[(4S)-4-[4-[6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-2-oxo-1,3-oxazolidin-3-yl]propyl]guanidine is C[C@H](N)CCCc1cc(-c2cc3cn(-c4ccc([C@H]5COC(=O)N5CCCN=C(N)N)cc4)c(=O)nc3[nH]2)cc(C(F)(F)F)c1.
What is the InChIKey of 2-[3-[(4S)-4-[4-[6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-2-oxo-1,3-oxazolidin-3-yl]propyl]guanidine?
The InChIKey is RGHDOFBONDSJNA-HFJWLAOPSA-N. The full InChI is InChI=1S/C31H35F3N8O3/c1-18(35)4-2-5-19-12-21(14-23(13-19)31(32,33)34)25-15-22-16-42(29(43)40-27(22)39-25)24-8-6-20(7-9-24)26-17-45-30(44)41(26)11-3-10-38-28(36)37/h6-9,12-16,18,26H,2-5,10-11,17,35H2,1H3,(H4,36,37,38)(H,39,40,43)/t18-,26+/m0/s1.
What are the key properties of 2-[3-[(4S)-4-[4-[6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-2-oxo-1,3-oxazolidin-3-yl]propyl]guanidine?
2-[3-[(4S)-4-[4-[6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-2-oxo-1,3-oxazolidin-3-yl]propyl]guanidine has a molecular weight of 624.67 g/mol, XLogP of 4.23, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4S)-4-[4-[6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-2-oxo-1,3-oxazolidin-3-yl]propyl]guanidine is sourced from PubChem (CID 122428197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).