(2S)-1-[[(2S)-1-hydroxypropan-2-yl]-(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]propan-2-ol

C18H21N3O2S — CID 124855397

IUPAC(2S)-1-[[(2S)-1-hydroxypropan-2-yl]-(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]propan-2-ol
SMILESC[C@H](O)CN(c1ncnc2sc(-c3ccccc3)cc12)[C@@H](C)CO
InChIInChI=1S/C18H21N3O2S/c1-12(10-22)21(9-13(2)23)17-15-8-16(14-6-4-3-5-7-14)24-18(15)20-11-19-17/h3-8,11-13,22-23H,9-10H2,1-2H3/t12-,13-/m0/s1
InChIKeyYZNJSJLJGRAFTE-STQMWFEESA-N
MW343.45 g/mol
LogP2.93
Rot. Bonds6

About (2S)-1-[[(2S)-1-hydroxypropan-2-yl]-(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]propan-2-ol

(2S)-1-[[(2S)-1-hydroxypropan-2-yl]-(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]propan-2-ol (PubChem CID 124855397) has the molecular formula C18H21N3O2S and a molecular weight of 343.45 g/mol. Its IUPAC name is (2S)-1-[[(2S)-1-hydroxypropan-2-yl]-(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[[(2S)-1-hydroxypropan-2-yl]-(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]propan-2-ol
PubChem CID124855397
Molecular FormulaC18H21N3O2S
Molecular Weight343.45 g/mol
Exact Mass343.14
IUPAC Name(2S)-1-[[(2S)-1-hydroxypropan-2-yl]-(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]propan-2-ol
SMILESC[C@H](O)CN(c1ncnc2sc(-c3ccccc3)cc12)[C@@H](C)CO
InChIInChI=1S/C18H21N3O2S/c1-12(10-22)21(9-13(2)23)17-15-8-16(14-6-4-3-5-7-14)24-18(15)20-11-19-17/h3-8,11-13,22-23H,9-10H2,1-2H3/t12-,13-/m0/s1
InChIKeyYZNJSJLJGRAFTE-STQMWFEESA-N
XLogP2.93
TPSA69.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-Benzyl-1-(thieno(2,3-d)pyrimidin-4-yl)piperidine
CID 2100018
[1-(5-Phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-3-yl]methanol
CID 4540225
2-((6-Phenylthieno(2,3-d)pyrimidin-4-yl)sulfanyl)acetic acid
CID 725214
N-(6-ethylthieno[2,3-d]pyrimidin-4-yl)-L-phenylalanine
CID 769461
3-(6-Phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanoic acid
CID 1277376
2-[Benzyl(thieno[2,3-d]pyrimidin-4-yl)amino]ethanol
CID 2453882
N-[(2-fluorophenyl)methyl]-N-methylthieno[2,3-d]pyrimidin-4-amine
CID 2524595
2-[(6-Phenylthieno[2,3-d]pyrimidin-4-yl)-propan-2-ylamino]acetamide
CID 2556904
N-benzyl-6-methylthieno[2,3-d]pyrimidin-4-amine hydrochloride
CID 2972450
1-Phenyl-2-(thieno[2,3-d]pyrimidin-4-ylamino)ethanol
CID 3894843
N-(3-ethenoxypropyl)-6-phenylthieno[2,3-d]pyrimidin-4-amine
CID 4783159
2-[Butyl-(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]ethanol
CID 4963499

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[(2S)-1-hydroxypropan-2-yl]-(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]propan-2-ol?
The IUPAC name of (2S)-1-[[(2S)-1-hydroxypropan-2-yl]-(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]propan-2-ol (CID 124855397) is (2S)-1-[[(2S)-1-hydroxypropan-2-yl]-(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]propan-2-ol.
What is the SMILES notation for (2S)-1-[[(2S)-1-hydroxypropan-2-yl]-(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]propan-2-ol?
The canonical SMILES for (2S)-1-[[(2S)-1-hydroxypropan-2-yl]-(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]propan-2-ol is C[C@H](O)CN(c1ncnc2sc(-c3ccccc3)cc12)[C@@H](C)CO.
What is the InChIKey of (2S)-1-[[(2S)-1-hydroxypropan-2-yl]-(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]propan-2-ol?
The InChIKey is YZNJSJLJGRAFTE-STQMWFEESA-N. The full InChI is InChI=1S/C18H21N3O2S/c1-12(10-22)21(9-13(2)23)17-15-8-16(14-6-4-3-5-7-14)24-18(15)20-11-19-17/h3-8,11-13,22-23H,9-10H2,1-2H3/t12-,13-/m0/s1.
What are the key properties of (2S)-1-[[(2S)-1-hydroxypropan-2-yl]-(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]propan-2-ol?
(2S)-1-[[(2S)-1-hydroxypropan-2-yl]-(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]propan-2-ol has a molecular weight of 343.45 g/mol, XLogP of 2.93, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[(2S)-1-hydroxypropan-2-yl]-(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]propan-2-ol is sourced from PubChem (CID 124855397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).