2-methyl-2-[[4-[2-[[5-(4-propan-2-yloxyphenyl)pyrimidin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid

C22H26N4O3S2 — CID 59759125

IUPAC2-methyl-2-[[4-[2-[[5-(4-propan-2-yloxyphenyl)pyrimidin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid
SMILESCC(C)Oc1ccc(-c2cnc(NCCc3csc(SC(C)(C)C(=O)O)n3)nc2)cc1
InChIInChI=1S/C22H26N4O3S2/c1-14(2)29-18-7-5-15(6-8-18)16-11-24-20(25-12-16)23-10-9-17-13-30-21(26-17)31-22(3,4)19(27)28/h5-8,11-14H,9-10H2,1-4H3,(H,27,28)(H,23,24,25)
InChIKeyVVFOELGYFDYDFR-UHFFFAOYSA-N
MW458.61 g/mol
LogP5.00
Rot. Bonds10

About 2-methyl-2-[[4-[2-[[5-(4-propan-2-yloxyphenyl)pyrimidin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid

2-methyl-2-[[4-[2-[[5-(4-propan-2-yloxyphenyl)pyrimidin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid (PubChem CID 59759125) has the molecular formula C22H26N4O3S2 and a molecular weight of 458.61 g/mol. Its IUPAC name is 2-methyl-2-[[4-[2-[[5-(4-propan-2-yloxyphenyl)pyrimidin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[[4-[2-[[5-(4-propan-2-yloxyphenyl)pyrimidin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid
PubChem CID59759125
Molecular FormulaC22H26N4O3S2
Molecular Weight458.61 g/mol
Exact Mass458.14
IUPAC Name2-methyl-2-[[4-[2-[[5-(4-propan-2-yloxyphenyl)pyrimidin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid
SMILESCC(C)Oc1ccc(-c2cnc(NCCc3csc(SC(C)(C)C(=O)O)n3)nc2)cc1
InChIInChI=1S/C22H26N4O3S2/c1-14(2)29-18-7-5-15(6-8-18)16-11-24-20(25-12-16)23-10-9-17-13-30-21(26-17)31-22(3,4)19(27)28/h5-8,11-14H,9-10H2,1-4H3,(H,27,28)(H,23,24,25)
InChIKeyVVFOELGYFDYDFR-UHFFFAOYSA-N
XLogP5.00
TPSA97.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.61
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[[4-[2-[[5-(4-propan-2-yloxyphenyl)pyrimidin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid?
The IUPAC name of 2-methyl-2-[[4-[2-[[5-(4-propan-2-yloxyphenyl)pyrimidin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid (CID 59759125) is 2-methyl-2-[[4-[2-[[5-(4-propan-2-yloxyphenyl)pyrimidin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid.
What is the SMILES notation for 2-methyl-2-[[4-[2-[[5-(4-propan-2-yloxyphenyl)pyrimidin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid?
The canonical SMILES for 2-methyl-2-[[4-[2-[[5-(4-propan-2-yloxyphenyl)pyrimidin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid is CC(C)Oc1ccc(-c2cnc(NCCc3csc(SC(C)(C)C(=O)O)n3)nc2)cc1.
What is the InChIKey of 2-methyl-2-[[4-[2-[[5-(4-propan-2-yloxyphenyl)pyrimidin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid?
The InChIKey is VVFOELGYFDYDFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3S2/c1-14(2)29-18-7-5-15(6-8-18)16-11-24-20(25-12-16)23-10-9-17-13-30-21(26-17)31-22(3,4)19(27)28/h5-8,11-14H,9-10H2,1-4H3,(H,27,28)(H,23,24,25).
What are the key properties of 2-methyl-2-[[4-[2-[[5-(4-propan-2-yloxyphenyl)pyrimidin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid?
2-methyl-2-[[4-[2-[[5-(4-propan-2-yloxyphenyl)pyrimidin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid has a molecular weight of 458.61 g/mol, XLogP of 5.00, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[[4-[2-[[5-(4-propan-2-yloxyphenyl)pyrimidin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid is sourced from PubChem (CID 59759125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).