4-methylsulfanyl-2-[[6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]butanoic acid

C13H15F3N4O2S — CID 110431200

IUPAC4-methylsulfanyl-2-[[6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]butanoic acid
SMILESCSCCC(Nc1nc(C(F)(F)F)nc2[nH]c(C)cc12)C(=O)O
InChIInChI=1S/C13H15F3N4O2S/c1-6-5-7-9(17-6)19-12(13(14,15)16)20-10(7)18-8(11(21)22)3-4-23-2/h5,8H,3-4H2,1-2H3,(H,21,22)(H2,17,18,19,20)
InChIKeyCKDVNTYZQXZDCQ-UHFFFAOYSA-N
MW348.35 g/mol
LogP2.90
Rot. Bonds6

About 4-methylsulfanyl-2-[[6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]butanoic acid

4-methylsulfanyl-2-[[6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]butanoic acid (PubChem CID 110431200) has the molecular formula C13H15F3N4O2S and a molecular weight of 348.35 g/mol. Its IUPAC name is 4-methylsulfanyl-2-[[6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]butanoic acid.

Molecular Properties

Compound Name4-methylsulfanyl-2-[[6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]butanoic acid
PubChem CID110431200
Molecular FormulaC13H15F3N4O2S
Molecular Weight348.35 g/mol
Exact Mass348.09
IUPAC Name4-methylsulfanyl-2-[[6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]butanoic acid
SMILESCSCCC(Nc1nc(C(F)(F)F)nc2[nH]c(C)cc12)C(=O)O
InChIInChI=1S/C13H15F3N4O2S/c1-6-5-7-9(17-6)19-12(13(14,15)16)20-10(7)18-8(11(21)22)3-4-23-2/h5,8H,3-4H2,1-2H3,(H,21,22)(H2,17,18,19,20)
InChIKeyCKDVNTYZQXZDCQ-UHFFFAOYSA-N
XLogP2.90
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.35
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-methylsulfanyl-2-[[6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]butanoic acid with MolForge

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Related Compounds

3-hydroxy-2-[[6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]propanoic acid
CID 110430716
2-[[7-methoxy-2-(trifluoromethyl)quinazolin-4-yl]amino]-4-methylsulfanylbutanoic acid
CID 21003737
2-[[6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethanol
CID 110430317
6-methyl-N-phenyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 110430600
5-[[6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pentan-1-ol
CID 110430697
2-[[6,7-dimethoxy-2-(trifluoromethyl)quinazolin-4-yl]amino]pentanoic acid
CID 21003476
(2R)-2-[(3-chloropyrazin-2-yl)amino]-4-methylsulfanylbutanoic acid
CID 129497577
(2R)-2-[(6-ethyl-2-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]-4-methylsulfanylbutanoic acid
CID 30254002
4-methyl-2-[[6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenol
CID 110430911
(2S)-2-(2-methylanilino)-4-methylsulfanylbutanoic acid
CID 67365262
N-[(2-methoxyphenyl)methyl]-6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 110431070
2-[(6-bromoquinazolin-4-yl)amino]-4-methylsulfanylbutanoic acid;hydron;chloride
CID 655841

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-2-[[6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]butanoic acid?
The IUPAC name of 4-methylsulfanyl-2-[[6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]butanoic acid (CID 110431200) is 4-methylsulfanyl-2-[[6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]butanoic acid.
What is the SMILES notation for 4-methylsulfanyl-2-[[6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]butanoic acid?
The canonical SMILES for 4-methylsulfanyl-2-[[6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]butanoic acid is CSCCC(Nc1nc(C(F)(F)F)nc2[nH]c(C)cc12)C(=O)O.
What is the InChIKey of 4-methylsulfanyl-2-[[6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]butanoic acid?
The InChIKey is CKDVNTYZQXZDCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N4O2S/c1-6-5-7-9(17-6)19-12(13(14,15)16)20-10(7)18-8(11(21)22)3-4-23-2/h5,8H,3-4H2,1-2H3,(H,21,22)(H2,17,18,19,20).
What are the key properties of 4-methylsulfanyl-2-[[6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]butanoic acid?
4-methylsulfanyl-2-[[6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]butanoic acid has a molecular weight of 348.35 g/mol, XLogP of 2.90, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-2-[[6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]butanoic acid is sourced from PubChem (CID 110431200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).