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

C36H41F3N8O3S — CID 122428318

IUPAC2-[3-[[(R)-[4-[6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-(4-methylsulfonylphenyl)methyl]amino]propyl]guanidine
SMILESC[C@H](N)CCCc1cc(-c2cc3cn(-c4ccc([C@@H](NCCCN=C(N)N)c5ccc(S(C)(=O)=O)cc5)cc4)c(=O)nc3[nH]2)cc(C(F)(F)F)c1
InChIInChI=1S/C36H41F3N8O3S/c1-22(40)5-3-6-23-17-26(19-28(18-23)36(37,38)39)31-20-27-21-47(35(48)46-33(27)45-31)29-11-7-24(8-12-29)32(43-15-4-16-44-34(41)42)25-9-13-30(14-10-25)51(2,49)50/h7-14,17-22,32,43H,3-6,15-16,40H2,1-2H3,(H4,41,42,44)(H,45,46,48)/t22-,32+/m0/s1
InChIKeyFXWCEXVZXDPJQE-GHRAFVERSA-N
MW722.84 g/mol
LogP4.82
Rot. Bonds14

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

2-[3-[[(R)-[4-[6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-(4-methylsulfonylphenyl)methyl]amino]propyl]guanidine (PubChem CID 122428318) has the molecular formula C36H41F3N8O3S and a molecular weight of 722.84 g/mol. Its IUPAC name is 2-[3-[[(R)-[4-[6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-(4-methylsulfonylphenyl)methyl]amino]propyl]guanidine.

Molecular Properties

Compound Name2-[3-[[(R)-[4-[6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-(4-methylsulfonylphenyl)methyl]amino]propyl]guanidine
PubChem CID122428318
Molecular FormulaC36H41F3N8O3S
Molecular Weight722.84 g/mol
Exact Mass722.30
IUPAC Name2-[3-[[(R)-[4-[6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-(4-methylsulfonylphenyl)methyl]amino]propyl]guanidine
SMILESC[C@H](N)CCCc1cc(-c2cc3cn(-c4ccc([C@@H](NCCCN=C(N)N)c5ccc(S(C)(=O)=O)cc5)cc4)c(=O)nc3[nH]2)cc(C(F)(F)F)c1
InChIInChI=1S/C36H41F3N8O3S/c1-22(40)5-3-6-23-17-26(19-28(18-23)36(37,38)39)31-20-27-21-47(35(48)46-33(27)45-31)29-11-7-24(8-12-29)32(43-15-4-16-44-34(41)42)25-9-13-30(14-10-25)51(2,49)50/h7-14,17-22,32,43H,3-6,15-16,40H2,1-2H3,(H4,41,42,44)(H,45,46,48)/t22-,32+/m0/s1
InChIKeyFXWCEXVZXDPJQE-GHRAFVERSA-N
XLogP4.82
TPSA187.27 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500722.84
LogP ≤ 54.82
H-Bond Donors ≤ 55
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(R)-[4-[6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-(4-methylsulfonylphenyl)methyl]amino]propyl]guanidine?
The IUPAC name of 2-[3-[[(R)-[4-[6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-(4-methylsulfonylphenyl)methyl]amino]propyl]guanidine (CID 122428318) is 2-[3-[[(R)-[4-[6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-(4-methylsulfonylphenyl)methyl]amino]propyl]guanidine.
What is the SMILES notation for 2-[3-[[(R)-[4-[6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-(4-methylsulfonylphenyl)methyl]amino]propyl]guanidine?
The canonical SMILES for 2-[3-[[(R)-[4-[6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-(4-methylsulfonylphenyl)methyl]amino]propyl]guanidine is C[C@H](N)CCCc1cc(-c2cc3cn(-c4ccc([C@@H](NCCCN=C(N)N)c5ccc(S(C)(=O)=O)cc5)cc4)c(=O)nc3[nH]2)cc(C(F)(F)F)c1.
What is the InChIKey of 2-[3-[[(R)-[4-[6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-(4-methylsulfonylphenyl)methyl]amino]propyl]guanidine?
The InChIKey is FXWCEXVZXDPJQE-GHRAFVERSA-N. The full InChI is InChI=1S/C36H41F3N8O3S/c1-22(40)5-3-6-23-17-26(19-28(18-23)36(37,38)39)31-20-27-21-47(35(48)46-33(27)45-31)29-11-7-24(8-12-29)32(43-15-4-16-44-34(41)42)25-9-13-30(14-10-25)51(2,49)50/h7-14,17-22,32,43H,3-6,15-16,40H2,1-2H3,(H4,41,42,44)(H,45,46,48)/t22-,32+/m0/s1.
What are the key properties of 2-[3-[[(R)-[4-[6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-(4-methylsulfonylphenyl)methyl]amino]propyl]guanidine?
2-[3-[[(R)-[4-[6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-(4-methylsulfonylphenyl)methyl]amino]propyl]guanidine has a molecular weight of 722.84 g/mol, XLogP of 4.82, 14 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[(R)-[4-[6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-(4-methylsulfonylphenyl)methyl]amino]propyl]guanidine is sourced from PubChem (CID 122428318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).