3-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-3-[(2-ethylpyrimidin-5-yl)amino]phenyl]pentanoic acid

C22H26N4O2S — CID 146423410

IUPAC3-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-3-[(2-ethylpyrimidin-5-yl)amino]phenyl]pentanoic acid
SMILESCCc1ncc(Nc2cc(C(CC)CC(=O)O)ccc2-c2sc(C)nc2C)cn1
InChIInChI=1S/C22H26N4O2S/c1-5-15(10-21(27)28)16-7-8-18(22-13(3)25-14(4)29-22)19(9-16)26-17-11-23-20(6-2)24-12-17/h7-9,11-12,15,26H,5-6,10H2,1-4H3,(H,27,28)
InChIKeyLMZZMYKLRQXXRS-UHFFFAOYSA-N
MW410.54 g/mol
LogP5.49
Rot. Bonds8

About 3-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-3-[(2-ethylpyrimidin-5-yl)amino]phenyl]pentanoic acid

3-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-3-[(2-ethylpyrimidin-5-yl)amino]phenyl]pentanoic acid (PubChem CID 146423410) has the molecular formula C22H26N4O2S and a molecular weight of 410.54 g/mol. Its IUPAC name is 3-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-3-[(2-ethylpyrimidin-5-yl)amino]phenyl]pentanoic acid.

Molecular Properties

Compound Name3-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-3-[(2-ethylpyrimidin-5-yl)amino]phenyl]pentanoic acid
PubChem CID146423410
Molecular FormulaC22H26N4O2S
Molecular Weight410.54 g/mol
Exact Mass410.18
IUPAC Name3-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-3-[(2-ethylpyrimidin-5-yl)amino]phenyl]pentanoic acid
SMILESCCc1ncc(Nc2cc(C(CC)CC(=O)O)ccc2-c2sc(C)nc2C)cn1
InChIInChI=1S/C22H26N4O2S/c1-5-15(10-21(27)28)16-7-8-18(22-13(3)25-14(4)29-22)19(9-16)26-17-11-23-20(6-2)24-12-17/h7-9,11-12,15,26H,5-6,10H2,1-4H3,(H,27,28)
InChIKeyLMZZMYKLRQXXRS-UHFFFAOYSA-N
XLogP5.49
TPSA88.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.54
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-3-[(2-ethylpyrimidin-5-yl)amino]phenyl]pentanoic acid?
The IUPAC name of 3-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-3-[(2-ethylpyrimidin-5-yl)amino]phenyl]pentanoic acid (CID 146423410) is 3-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-3-[(2-ethylpyrimidin-5-yl)amino]phenyl]pentanoic acid.
What is the SMILES notation for 3-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-3-[(2-ethylpyrimidin-5-yl)amino]phenyl]pentanoic acid?
The canonical SMILES for 3-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-3-[(2-ethylpyrimidin-5-yl)amino]phenyl]pentanoic acid is CCc1ncc(Nc2cc(C(CC)CC(=O)O)ccc2-c2sc(C)nc2C)cn1.
What is the InChIKey of 3-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-3-[(2-ethylpyrimidin-5-yl)amino]phenyl]pentanoic acid?
The InChIKey is LMZZMYKLRQXXRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2S/c1-5-15(10-21(27)28)16-7-8-18(22-13(3)25-14(4)29-22)19(9-16)26-17-11-23-20(6-2)24-12-17/h7-9,11-12,15,26H,5-6,10H2,1-4H3,(H,27,28).
What are the key properties of 3-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-3-[(2-ethylpyrimidin-5-yl)amino]phenyl]pentanoic acid?
3-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-3-[(2-ethylpyrimidin-5-yl)amino]phenyl]pentanoic acid has a molecular weight of 410.54 g/mol, XLogP of 5.49, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-3-[(2-ethylpyrimidin-5-yl)amino]phenyl]pentanoic acid is sourced from PubChem (CID 146423410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).