(1R,2R)-2-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]-1-phenylpropane-1,3-diol

C25H23N5O3S — CID 58541660

IUPAC(1R,2R)-2-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]-1-phenylpropane-1,3-diol
SMILESCOc1cccc(-c2nc3sccn3c2-c2ccnc(N[C@H](CO)[C@H](O)c3ccccc3)n2)c1
InChIInChI=1S/C25H23N5O3S/c1-33-18-9-5-8-17(14-18)21-22(30-12-13-34-25(30)29-21)19-10-11-26-24(27-19)28-20(15-31)23(32)16-6-3-2-4-7-16/h2-14,20,23,31-32H,15H2,1H3,(H,26,27,28)/t20-,23-/m1/s1
InChIKeyXAQJXAGCEBDVKI-NFBKMPQASA-N
MW473.56 g/mol
LogP4.03
Rot. Bonds8

About (1R,2R)-2-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]-1-phenylpropane-1,3-diol

(1R,2R)-2-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]-1-phenylpropane-1,3-diol (PubChem CID 58541660) has the molecular formula C25H23N5O3S and a molecular weight of 473.56 g/mol. Its IUPAC name is (1R,2R)-2-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]-1-phenylpropane-1,3-diol.

Molecular Properties

Compound Name(1R,2R)-2-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]-1-phenylpropane-1,3-diol
PubChem CID58541660
Molecular FormulaC25H23N5O3S
Molecular Weight473.56 g/mol
Exact Mass473.15
IUPAC Name(1R,2R)-2-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]-1-phenylpropane-1,3-diol
SMILESCOc1cccc(-c2nc3sccn3c2-c2ccnc(N[C@H](CO)[C@H](O)c3ccccc3)n2)c1
InChIInChI=1S/C25H23N5O3S/c1-33-18-9-5-8-17(14-18)21-22(30-12-13-34-25(30)29-21)19-10-11-26-24(27-19)28-20(15-31)23(32)16-6-3-2-4-7-16/h2-14,20,23,31-32H,15H2,1H3,(H,26,27,28)/t20-,23-/m1/s1
InChIKeyXAQJXAGCEBDVKI-NFBKMPQASA-N
XLogP4.03
TPSA104.80 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.56
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (1R,2R)-2-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]-1-phenylpropane-1,3-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R)-2-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]-1-phenylpropane-1,3-diol?
The IUPAC name of (1R,2R)-2-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]-1-phenylpropane-1,3-diol (CID 58541660) is (1R,2R)-2-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]-1-phenylpropane-1,3-diol.
What is the SMILES notation for (1R,2R)-2-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]-1-phenylpropane-1,3-diol?
The canonical SMILES for (1R,2R)-2-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]-1-phenylpropane-1,3-diol is COc1cccc(-c2nc3sccn3c2-c2ccnc(N[C@H](CO)[C@H](O)c3ccccc3)n2)c1.
What is the InChIKey of (1R,2R)-2-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]-1-phenylpropane-1,3-diol?
The InChIKey is XAQJXAGCEBDVKI-NFBKMPQASA-N. The full InChI is InChI=1S/C25H23N5O3S/c1-33-18-9-5-8-17(14-18)21-22(30-12-13-34-25(30)29-21)19-10-11-26-24(27-19)28-20(15-31)23(32)16-6-3-2-4-7-16/h2-14,20,23,31-32H,15H2,1H3,(H,26,27,28)/t20-,23-/m1/s1.
What are the key properties of (1R,2R)-2-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]-1-phenylpropane-1,3-diol?
(1R,2R)-2-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]-1-phenylpropane-1,3-diol has a molecular weight of 473.56 g/mol, XLogP of 4.03, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R)-2-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]-1-phenylpropane-1,3-diol is sourced from PubChem (CID 58541660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).