methyl (3S)-2-[[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]-3-methylpentanoate

C22H22FN5O2S — CID 58541839

IUPACmethyl (3S)-2-[[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]-3-methylpentanoate
SMILESCC[C@H](C)C(Nc1nccc(-c2c(-c3ccc(F)cc3)nc3sccn23)n1)C(=O)OC
InChIInChI=1S/C22H22FN5O2S/c1-4-13(2)17(20(29)30-3)26-21-24-10-9-16(25-21)19-18(14-5-7-15(23)8-6-14)27-22-28(19)11-12-31-22/h5-13,17H,4H2,1-3H3,(H,24,25,26)/t13-,17?/m0/s1
InChIKeyXFZDDJPMXYZRTI-CWQZNGJJSA-N
MW439.52 g/mol
LogP4.66
Rot. Bonds7

About methyl (3S)-2-[[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]-3-methylpentanoate

methyl (3S)-2-[[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]-3-methylpentanoate (PubChem CID 58541839) has the molecular formula C22H22FN5O2S and a molecular weight of 439.52 g/mol. Its IUPAC name is methyl (3S)-2-[[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]-3-methylpentanoate.

Molecular Properties

Compound Namemethyl (3S)-2-[[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]-3-methylpentanoate
PubChem CID58541839
Molecular FormulaC22H22FN5O2S
Molecular Weight439.52 g/mol
Exact Mass439.15
IUPAC Namemethyl (3S)-2-[[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]-3-methylpentanoate
SMILESCC[C@H](C)C(Nc1nccc(-c2c(-c3ccc(F)cc3)nc3sccn23)n1)C(=O)OC
InChIInChI=1S/C22H22FN5O2S/c1-4-13(2)17(20(29)30-3)26-21-24-10-9-16(25-21)19-18(14-5-7-15(23)8-6-14)27-22-28(19)11-12-31-22/h5-13,17H,4H2,1-3H3,(H,24,25,26)/t13-,17?/m0/s1
InChIKeyXFZDDJPMXYZRTI-CWQZNGJJSA-N
XLogP4.66
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl (3S)-2-[[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]-3-methylpentanoate?
The IUPAC name of methyl (3S)-2-[[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]-3-methylpentanoate (CID 58541839) is methyl (3S)-2-[[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]-3-methylpentanoate.
What is the SMILES notation for methyl (3S)-2-[[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]-3-methylpentanoate?
The canonical SMILES for methyl (3S)-2-[[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]-3-methylpentanoate is CC[C@H](C)C(Nc1nccc(-c2c(-c3ccc(F)cc3)nc3sccn23)n1)C(=O)OC.
What is the InChIKey of methyl (3S)-2-[[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]-3-methylpentanoate?
The InChIKey is XFZDDJPMXYZRTI-CWQZNGJJSA-N. The full InChI is InChI=1S/C22H22FN5O2S/c1-4-13(2)17(20(29)30-3)26-21-24-10-9-16(25-21)19-18(14-5-7-15(23)8-6-14)27-22-28(19)11-12-31-22/h5-13,17H,4H2,1-3H3,(H,24,25,26)/t13-,17?/m0/s1.
What are the key properties of methyl (3S)-2-[[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]-3-methylpentanoate?
methyl (3S)-2-[[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]-3-methylpentanoate has a molecular weight of 439.52 g/mol, XLogP of 4.66, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-2-[[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]-3-methylpentanoate is sourced from PubChem (CID 58541839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).