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

C20H20FN5OS — CID 58541697

IUPAC(2S)-2-[[4-[6-(3-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]-3-methylbutan-1-ol
SMILESCC(C)[C@@H](CO)Nc1nccc(-c2c(-c3cccc(F)c3)nc3sccn23)n1
InChIInChI=1S/C20H20FN5OS/c1-12(2)16(11-27)24-19-22-7-6-15(23-19)18-17(13-4-3-5-14(21)10-13)25-20-26(18)8-9-28-20/h3-10,12,16,27H,11H2,1-2H3,(H,22,23,24)/t16-/m1/s1
InChIKeyORGKKCVCSSTTHV-MRXNPFEDSA-N
MW397.48 g/mol
LogP4.09
Rot. Bonds6

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

(2S)-2-[[4-[6-(3-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]-3-methylbutan-1-ol (PubChem CID 58541697) has the molecular formula C20H20FN5OS and a molecular weight of 397.48 g/mol. Its IUPAC name is (2S)-2-[[4-[6-(3-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]-3-methylbutan-1-ol.

Molecular Properties

Compound Name(2S)-2-[[4-[6-(3-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]-3-methylbutan-1-ol
PubChem CID58541697
Molecular FormulaC20H20FN5OS
Molecular Weight397.48 g/mol
Exact Mass397.14
IUPAC Name(2S)-2-[[4-[6-(3-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]-3-methylbutan-1-ol
SMILESCC(C)[C@@H](CO)Nc1nccc(-c2c(-c3cccc(F)c3)nc3sccn23)n1
InChIInChI=1S/C20H20FN5OS/c1-12(2)16(11-27)24-19-22-7-6-15(23-19)18-17(13-4-3-5-14(21)10-13)25-20-26(18)8-9-28-20/h3-10,12,16,27H,11H2,1-2H3,(H,22,23,24)/t16-/m1/s1
InChIKeyORGKKCVCSSTTHV-MRXNPFEDSA-N
XLogP4.09
TPSA75.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[[4-[6-(3-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]-3-methylbutan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[6-(3-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]-3-methylbutan-1-ol?
The IUPAC name of (2S)-2-[[4-[6-(3-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]-3-methylbutan-1-ol (CID 58541697) is (2S)-2-[[4-[6-(3-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]-3-methylbutan-1-ol.
What is the SMILES notation for (2S)-2-[[4-[6-(3-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]-3-methylbutan-1-ol?
The canonical SMILES for (2S)-2-[[4-[6-(3-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]-3-methylbutan-1-ol is CC(C)[C@@H](CO)Nc1nccc(-c2c(-c3cccc(F)c3)nc3sccn23)n1.
What is the InChIKey of (2S)-2-[[4-[6-(3-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]-3-methylbutan-1-ol?
The InChIKey is ORGKKCVCSSTTHV-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H20FN5OS/c1-12(2)16(11-27)24-19-22-7-6-15(23-19)18-17(13-4-3-5-14(21)10-13)25-20-26(18)8-9-28-20/h3-10,12,16,27H,11H2,1-2H3,(H,22,23,24)/t16-/m1/s1.
What are the key properties of (2S)-2-[[4-[6-(3-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]-3-methylbutan-1-ol?
(2S)-2-[[4-[6-(3-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]-3-methylbutan-1-ol has a molecular weight of 397.48 g/mol, XLogP of 4.09, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[6-(3-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]-3-methylbutan-1-ol is sourced from PubChem (CID 58541697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).