(1R)-2-[cyclopropyl(thieno[3,2-d]pyrimidin-4-yl)amino]-1-(4-fluorophenyl)ethanol

C17H16FN3OS — CID 96536411

IUPAC(1R)-2-[cyclopropyl(thieno[3,2-d]pyrimidin-4-yl)amino]-1-(4-fluorophenyl)ethanol
SMILESO[C@@H](CN(c1ncnc2ccsc12)C1CC1)c1ccc(F)cc1
InChIInChI=1S/C17H16FN3OS/c18-12-3-1-11(2-4-12)15(22)9-21(13-5-6-13)17-16-14(7-8-23-16)19-10-20-17/h1-4,7-8,10,13,15,22H,5-6,9H2/t15-/m0/s1
InChIKeyFSJJCJUPYCQABZ-HNNXBMFYSA-N
MW329.40 g/mol
LogP3.53
Rot. Bonds5

About (1R)-2-[cyclopropyl(thieno[3,2-d]pyrimidin-4-yl)amino]-1-(4-fluorophenyl)ethanol

(1R)-2-[cyclopropyl(thieno[3,2-d]pyrimidin-4-yl)amino]-1-(4-fluorophenyl)ethanol (PubChem CID 96536411) has the molecular formula C17H16FN3OS and a molecular weight of 329.40 g/mol. Its IUPAC name is (1R)-2-[cyclopropyl(thieno[3,2-d]pyrimidin-4-yl)amino]-1-(4-fluorophenyl)ethanol.

Molecular Properties

Compound Name(1R)-2-[cyclopropyl(thieno[3,2-d]pyrimidin-4-yl)amino]-1-(4-fluorophenyl)ethanol
PubChem CID96536411
Molecular FormulaC17H16FN3OS
Molecular Weight329.40 g/mol
Exact Mass329.10
IUPAC Name(1R)-2-[cyclopropyl(thieno[3,2-d]pyrimidin-4-yl)amino]-1-(4-fluorophenyl)ethanol
SMILESO[C@@H](CN(c1ncnc2ccsc12)C1CC1)c1ccc(F)cc1
InChIInChI=1S/C17H16FN3OS/c18-12-3-1-11(2-4-12)15(22)9-21(13-5-6-13)17-16-14(7-8-23-16)19-10-20-17/h1-4,7-8,10,13,15,22H,5-6,9H2/t15-/m0/s1
InChIKeyFSJJCJUPYCQABZ-HNNXBMFYSA-N
XLogP3.53
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1R)-2-[cyclopropyl(thieno[3,2-d]pyrimidin-4-yl)amino]-1-(4-fluorophenyl)ethanol?
The IUPAC name of (1R)-2-[cyclopropyl(thieno[3,2-d]pyrimidin-4-yl)amino]-1-(4-fluorophenyl)ethanol (CID 96536411) is (1R)-2-[cyclopropyl(thieno[3,2-d]pyrimidin-4-yl)amino]-1-(4-fluorophenyl)ethanol.
What is the SMILES notation for (1R)-2-[cyclopropyl(thieno[3,2-d]pyrimidin-4-yl)amino]-1-(4-fluorophenyl)ethanol?
The canonical SMILES for (1R)-2-[cyclopropyl(thieno[3,2-d]pyrimidin-4-yl)amino]-1-(4-fluorophenyl)ethanol is O[C@@H](CN(c1ncnc2ccsc12)C1CC1)c1ccc(F)cc1.
What is the InChIKey of (1R)-2-[cyclopropyl(thieno[3,2-d]pyrimidin-4-yl)amino]-1-(4-fluorophenyl)ethanol?
The InChIKey is FSJJCJUPYCQABZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H16FN3OS/c18-12-3-1-11(2-4-12)15(22)9-21(13-5-6-13)17-16-14(7-8-23-16)19-10-20-17/h1-4,7-8,10,13,15,22H,5-6,9H2/t15-/m0/s1.
What are the key properties of (1R)-2-[cyclopropyl(thieno[3,2-d]pyrimidin-4-yl)amino]-1-(4-fluorophenyl)ethanol?
(1R)-2-[cyclopropyl(thieno[3,2-d]pyrimidin-4-yl)amino]-1-(4-fluorophenyl)ethanol has a molecular weight of 329.40 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2-[cyclopropyl(thieno[3,2-d]pyrimidin-4-yl)amino]-1-(4-fluorophenyl)ethanol is sourced from PubChem (CID 96536411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).