(2S)-2-[[5-[(4-aminopyrimidin-2-yl)-(5-fluoro-1H-indazol-3-yl)amino]-2-methylphenyl]sulfonylamino]-4-methylsulfanylbutanoic acid

C23H24FN7O4S2 — CID 67428760

IUPAC(2S)-2-[[5-[(4-aminopyrimidin-2-yl)-(5-fluoro-1H-indazol-3-yl)amino]-2-methylphenyl]sulfonylamino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NS(=O)(=O)c1cc(N(c2nccc(N)n2)c2n[nH]c3ccc(F)cc23)ccc1C)C(=O)O
InChIInChI=1S/C23H24FN7O4S2/c1-13-3-5-15(12-19(13)37(34,35)30-18(22(32)33)8-10-36-2)31(23-26-9-7-20(25)27-23)21-16-11-14(24)4-6-17(16)28-29-21/h3-7,9,11-12,18,30H,8,10H2,1-2H3,(H,28,29)(H,32,33)(H2,25,26,27)/t18-/m0/s1
InChIKeyYFEFPEBGTAMIOJ-SFHVURJKSA-N
MW545.62 g/mol
LogP3.34
Rot. Bonds10

About (2S)-2-[[5-[(4-aminopyrimidin-2-yl)-(5-fluoro-1H-indazol-3-yl)amino]-2-methylphenyl]sulfonylamino]-4-methylsulfanylbutanoic acid

(2S)-2-[[5-[(4-aminopyrimidin-2-yl)-(5-fluoro-1H-indazol-3-yl)amino]-2-methylphenyl]sulfonylamino]-4-methylsulfanylbutanoic acid (PubChem CID 67428760) has the molecular formula C23H24FN7O4S2 and a molecular weight of 545.62 g/mol. Its IUPAC name is (2S)-2-[[5-[(4-aminopyrimidin-2-yl)-(5-fluoro-1H-indazol-3-yl)amino]-2-methylphenyl]sulfonylamino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[5-[(4-aminopyrimidin-2-yl)-(5-fluoro-1H-indazol-3-yl)amino]-2-methylphenyl]sulfonylamino]-4-methylsulfanylbutanoic acid
PubChem CID67428760
Molecular FormulaC23H24FN7O4S2
Molecular Weight545.62 g/mol
Exact Mass545.13
IUPAC Name(2S)-2-[[5-[(4-aminopyrimidin-2-yl)-(5-fluoro-1H-indazol-3-yl)amino]-2-methylphenyl]sulfonylamino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NS(=O)(=O)c1cc(N(c2nccc(N)n2)c2n[nH]c3ccc(F)cc23)ccc1C)C(=O)O
InChIInChI=1S/C23H24FN7O4S2/c1-13-3-5-15(12-19(13)37(34,35)30-18(22(32)33)8-10-36-2)31(23-26-9-7-20(25)27-23)21-16-11-14(24)4-6-17(16)28-29-21/h3-7,9,11-12,18,30H,8,10H2,1-2H3,(H,28,29)(H,32,33)(H2,25,26,27)/t18-/m0/s1
InChIKeyYFEFPEBGTAMIOJ-SFHVURJKSA-N
XLogP3.34
TPSA167.19 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.62
LogP ≤ 53.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (2S)-2-[[5-[(4-aminopyrimidin-2-yl)-(5-fluoro-1H-indazol-3-yl)amino]-2-methylphenyl]sulfonylamino]-4-methylsulfanylbutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-[[5-[(4-aminopyrimidin-2-yl)-(5-methoxy-1H-indazol-3-yl)amino]-2,3-bis[[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]oxy]phenoxy]amino]-4-methylsulfanylbutanoic acid
CID 87396462
(2R)-2-[(2-bromo-4-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 104906676
2-[(5-fluoro-2-methylphenyl)sulfonylamino]pentanoic acid
CID 43631259
(2S)-4-amino-2-[(5-fluoro-2-methylphenyl)sulfonylamino]-4-oxobutanoic acid
CID 61141616
2-[(5-fluoro-2-methylphenyl)sulfonylamino]-4-methoxybutanoic acid
CID 62480757
(2R)-2-[(3,4-dimethylphenyl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 28828984
(2R)-2-[(4-chloro-2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 104906639
2-[(4-chloro-2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 43091490
2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 43078991
2-[(4-bromo-2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 116527289
benzyl (2R)-2-[(2,5-dimethylphenyl)sulfonylamino]-4-methylsulfanylbutanoate
CID 7953873
(2S)-2-[(2,5-dibromo-4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 81319444

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-[(4-aminopyrimidin-2-yl)-(5-fluoro-1H-indazol-3-yl)amino]-2-methylphenyl]sulfonylamino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[[5-[(4-aminopyrimidin-2-yl)-(5-fluoro-1H-indazol-3-yl)amino]-2-methylphenyl]sulfonylamino]-4-methylsulfanylbutanoic acid (CID 67428760) is (2S)-2-[[5-[(4-aminopyrimidin-2-yl)-(5-fluoro-1H-indazol-3-yl)amino]-2-methylphenyl]sulfonylamino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[[5-[(4-aminopyrimidin-2-yl)-(5-fluoro-1H-indazol-3-yl)amino]-2-methylphenyl]sulfonylamino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[[5-[(4-aminopyrimidin-2-yl)-(5-fluoro-1H-indazol-3-yl)amino]-2-methylphenyl]sulfonylamino]-4-methylsulfanylbutanoic acid is CSCC[C@H](NS(=O)(=O)c1cc(N(c2nccc(N)n2)c2n[nH]c3ccc(F)cc23)ccc1C)C(=O)O.
What is the InChIKey of (2S)-2-[[5-[(4-aminopyrimidin-2-yl)-(5-fluoro-1H-indazol-3-yl)amino]-2-methylphenyl]sulfonylamino]-4-methylsulfanylbutanoic acid?
The InChIKey is YFEFPEBGTAMIOJ-SFHVURJKSA-N. The full InChI is InChI=1S/C23H24FN7O4S2/c1-13-3-5-15(12-19(13)37(34,35)30-18(22(32)33)8-10-36-2)31(23-26-9-7-20(25)27-23)21-16-11-14(24)4-6-17(16)28-29-21/h3-7,9,11-12,18,30H,8,10H2,1-2H3,(H,28,29)(H,32,33)(H2,25,26,27)/t18-/m0/s1.
What are the key properties of (2S)-2-[[5-[(4-aminopyrimidin-2-yl)-(5-fluoro-1H-indazol-3-yl)amino]-2-methylphenyl]sulfonylamino]-4-methylsulfanylbutanoic acid?
(2S)-2-[[5-[(4-aminopyrimidin-2-yl)-(5-fluoro-1H-indazol-3-yl)amino]-2-methylphenyl]sulfonylamino]-4-methylsulfanylbutanoic acid has a molecular weight of 545.62 g/mol, XLogP of 3.34, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-[(4-aminopyrimidin-2-yl)-(5-fluoro-1H-indazol-3-yl)amino]-2-methylphenyl]sulfonylamino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 67428760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).