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

C21H23N5O2S — CID 58541787

IUPAC(2S)-2-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]-3-methylbutan-1-ol
SMILESCOc1cccc(-c2nc3sccn3c2-c2ccnc(N[C@H](CO)C(C)C)n2)c1
InChIInChI=1S/C21H23N5O2S/c1-13(2)17(12-27)24-20-22-8-7-16(23-20)19-18(25-21-26(19)9-10-29-21)14-5-4-6-15(11-14)28-3/h4-11,13,17,27H,12H2,1-3H3,(H,22,23,24)/t17-/m1/s1
InChIKeyOBIQTEWRHUPYJW-QGZVFWFLSA-N
MW409.52 g/mol
LogP3.96
Rot. Bonds7

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

(2S)-2-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]-3-methylbutan-1-ol (PubChem CID 58541787) has the molecular formula C21H23N5O2S and a molecular weight of 409.52 g/mol. Its IUPAC name is (2S)-2-[[4-[6-(3-methoxyphenyl)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-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]-3-methylbutan-1-ol
PubChem CID58541787
Molecular FormulaC21H23N5O2S
Molecular Weight409.52 g/mol
Exact Mass409.16
IUPAC Name(2S)-2-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]-3-methylbutan-1-ol
SMILESCOc1cccc(-c2nc3sccn3c2-c2ccnc(N[C@H](CO)C(C)C)n2)c1
InChIInChI=1S/C21H23N5O2S/c1-13(2)17(12-27)24-20-22-8-7-16(23-20)19-18(25-21-26(19)9-10-29-21)14-5-4-6-15(11-14)28-3/h4-11,13,17,27H,12H2,1-3H3,(H,22,23,24)/t17-/m1/s1
InChIKeyOBIQTEWRHUPYJW-QGZVFWFLSA-N
XLogP3.96
TPSA84.57 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.52
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[[4-[6-(3-methoxyphenyl)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-methoxyphenyl)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-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]-3-methylbutan-1-ol (CID 58541787) is (2S)-2-[[4-[6-(3-methoxyphenyl)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-methoxyphenyl)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-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]-3-methylbutan-1-ol is COc1cccc(-c2nc3sccn3c2-c2ccnc(N[C@H](CO)C(C)C)n2)c1.
What is the InChIKey of (2S)-2-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]-3-methylbutan-1-ol?
The InChIKey is OBIQTEWRHUPYJW-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H23N5O2S/c1-13(2)17(12-27)24-20-22-8-7-16(23-20)19-18(25-21-26(19)9-10-29-21)14-5-4-6-15(11-14)28-3/h4-11,13,17,27H,12H2,1-3H3,(H,22,23,24)/t17-/m1/s1.
What are the key properties of (2S)-2-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]-3-methylbutan-1-ol?
(2S)-2-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]-3-methylbutan-1-ol has a molecular weight of 409.52 g/mol, XLogP of 3.96, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]-3-methylbutan-1-ol is sourced from PubChem (CID 58541787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).