[(3S)-1-[6-[2-(1-benzothiophen-3-yl)ethylamino]pyrimidin-4-yl]piperidin-3-yl]methanol

C20H24N4OS — CID 171359084

IUPAC[(3S)-1-[6-[2-(1-benzothiophen-3-yl)ethylamino]pyrimidin-4-yl]piperidin-3-yl]methanol
SMILESOC[C@H]1CCCN(c2cc(NCCc3csc4ccccc34)ncn2)C1
InChIInChI=1S/C20H24N4OS/c25-12-15-4-3-9-24(11-15)20-10-19(22-14-23-20)21-8-7-16-13-26-18-6-2-1-5-17(16)18/h1-2,5-6,10,13-15,25H,3-4,7-9,11-12H2,(H,21,22,23)/t15-/m0/s1
InChIKeyMEBIXXSGCYOMKA-HNNXBMFYSA-N
MW368.51 g/mol
LogP3.55
Rot. Bonds6

About [(3S)-1-[6-[2-(1-benzothiophen-3-yl)ethylamino]pyrimidin-4-yl]piperidin-3-yl]methanol

[(3S)-1-[6-[2-(1-benzothiophen-3-yl)ethylamino]pyrimidin-4-yl]piperidin-3-yl]methanol (PubChem CID 171359084) has the molecular formula C20H24N4OS and a molecular weight of 368.51 g/mol. Its IUPAC name is [(3S)-1-[6-[2-(1-benzothiophen-3-yl)ethylamino]pyrimidin-4-yl]piperidin-3-yl]methanol.

Molecular Properties

Compound Name[(3S)-1-[6-[2-(1-benzothiophen-3-yl)ethylamino]pyrimidin-4-yl]piperidin-3-yl]methanol
PubChem CID171359084
Molecular FormulaC20H24N4OS
Molecular Weight368.51 g/mol
Exact Mass368.17
IUPAC Name[(3S)-1-[6-[2-(1-benzothiophen-3-yl)ethylamino]pyrimidin-4-yl]piperidin-3-yl]methanol
SMILESOC[C@H]1CCCN(c2cc(NCCc3csc4ccccc34)ncn2)C1
InChIInChI=1S/C20H24N4OS/c25-12-15-4-3-9-24(11-15)20-10-19(22-14-23-20)21-8-7-16-13-26-18-6-2-1-5-17(16)18/h1-2,5-6,10,13-15,25H,3-4,7-9,11-12H2,(H,21,22,23)/t15-/m0/s1
InChIKeyMEBIXXSGCYOMKA-HNNXBMFYSA-N
XLogP3.55
TPSA61.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.51
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(3S)-1-[6-[2-(1-benzothiophen-3-yl)ethylamino]pyrimidin-4-yl]piperidin-3-yl]methanol with MolForge

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Related Compounds

[1-[6-[2-(5-bromofuran-2-yl)ethylamino]pyrimidin-4-yl]piperidin-3-yl]methanol
CID 133375019
[1-[6-[3-(3-bromophenyl)propylamino]pyrimidin-4-yl]piperidin-3-yl]methanol
CID 133293839
[1-[6-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]pyrimidin-4-yl]piperidin-3-yl]methanol
CID 133305982
[1-[6-(3-methylsulfanylpropylamino)pyrimidin-4-yl]piperidin-3-yl]methanol
CID 133304977
[1-[6-[2-(4-methylpyrazol-1-yl)ethylamino]pyrimidin-4-yl]piperidin-3-yl]methanol
CID 133281793
[1-[6-[(4-bromophenyl)methylamino]pyrimidin-4-yl]piperidin-3-yl]methanol
CID 133292882
2-[[[6-[3-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]cyclopentan-1-ol
CID 133324098
[1-[6-[2-(6-fluoro-1H-benzimidazol-2-yl)ethylamino]pyrimidin-4-yl]piperidin-3-yl]methanol
CID 133378629
[1-[6-[[1-(3-bromophenyl)pyrrolidin-3-yl]methylamino]pyrimidin-4-yl]piperidin-3-yl]methanol
CID 133298767
[1-[6-[(2-piperidin-1-yl-4-pyridinyl)methylamino]pyrimidin-4-yl]piperidin-3-yl]methanol
CID 133297322
[1-[6-[(1-phenyl-3-propan-2-ylpyrazol-4-yl)methylamino]pyrimidin-4-yl]piperidin-3-yl]methanol
CID 133380211
[1-[6-[[2-methyl-2-(3-methylphenyl)propyl]amino]pyrimidin-4-yl]piperidin-3-yl]methanol
CID 133304152

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-[6-[2-(1-benzothiophen-3-yl)ethylamino]pyrimidin-4-yl]piperidin-3-yl]methanol?
The IUPAC name of [(3S)-1-[6-[2-(1-benzothiophen-3-yl)ethylamino]pyrimidin-4-yl]piperidin-3-yl]methanol (CID 171359084) is [(3S)-1-[6-[2-(1-benzothiophen-3-yl)ethylamino]pyrimidin-4-yl]piperidin-3-yl]methanol.
What is the SMILES notation for [(3S)-1-[6-[2-(1-benzothiophen-3-yl)ethylamino]pyrimidin-4-yl]piperidin-3-yl]methanol?
The canonical SMILES for [(3S)-1-[6-[2-(1-benzothiophen-3-yl)ethylamino]pyrimidin-4-yl]piperidin-3-yl]methanol is OC[C@H]1CCCN(c2cc(NCCc3csc4ccccc34)ncn2)C1.
What is the InChIKey of [(3S)-1-[6-[2-(1-benzothiophen-3-yl)ethylamino]pyrimidin-4-yl]piperidin-3-yl]methanol?
The InChIKey is MEBIXXSGCYOMKA-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H24N4OS/c25-12-15-4-3-9-24(11-15)20-10-19(22-14-23-20)21-8-7-16-13-26-18-6-2-1-5-17(16)18/h1-2,5-6,10,13-15,25H,3-4,7-9,11-12H2,(H,21,22,23)/t15-/m0/s1.
What are the key properties of [(3S)-1-[6-[2-(1-benzothiophen-3-yl)ethylamino]pyrimidin-4-yl]piperidin-3-yl]methanol?
[(3S)-1-[6-[2-(1-benzothiophen-3-yl)ethylamino]pyrimidin-4-yl]piperidin-3-yl]methanol has a molecular weight of 368.51 g/mol, XLogP of 3.55, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-[6-[2-(1-benzothiophen-3-yl)ethylamino]pyrimidin-4-yl]piperidin-3-yl]methanol is sourced from PubChem (CID 171359084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).