4-[3-methyl-5-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]-1-benzothiophen-2-yl]pyrimidin-2-amine

C26H28N4O2S — CID 24878400

IUPAC4-[3-methyl-5-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]-1-benzothiophen-2-yl]pyrimidin-2-amine
SMILESCc1c(-c2ccnc(N)n2)sc2ccc(Cc3cccc(OCCN4CCOCC4)c3)cc12
InChIInChI=1S/C26H28N4O2S/c1-18-22-17-20(5-6-24(22)33-25(18)23-7-8-28-26(27)29-23)15-19-3-2-4-21(16-19)32-14-11-30-9-12-31-13-10-30/h2-8,16-17H,9-15H2,1H3,(H2,27,28,29)
InChIKeyKUFJAVBJUWCFSQ-UHFFFAOYSA-N
MW460.60 g/mol
LogP4.55
Rot. Bonds7

About 4-[3-methyl-5-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]-1-benzothiophen-2-yl]pyrimidin-2-amine

4-[3-methyl-5-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]-1-benzothiophen-2-yl]pyrimidin-2-amine (PubChem CID 24878400) has the molecular formula C26H28N4O2S and a molecular weight of 460.60 g/mol. Its IUPAC name is 4-[3-methyl-5-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]-1-benzothiophen-2-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[3-methyl-5-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]-1-benzothiophen-2-yl]pyrimidin-2-amine
PubChem CID24878400
Molecular FormulaC26H28N4O2S
Molecular Weight460.60 g/mol
Exact Mass460.19
IUPAC Name4-[3-methyl-5-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]-1-benzothiophen-2-yl]pyrimidin-2-amine
SMILESCc1c(-c2ccnc(N)n2)sc2ccc(Cc3cccc(OCCN4CCOCC4)c3)cc12
InChIInChI=1S/C26H28N4O2S/c1-18-22-17-20(5-6-24(22)33-25(18)23-7-8-28-26(27)29-23)15-19-3-2-4-21(16-19)32-14-11-30-9-12-31-13-10-30/h2-8,16-17H,9-15H2,1H3,(H2,27,28,29)
InChIKeyKUFJAVBJUWCFSQ-UHFFFAOYSA-N
XLogP4.55
TPSA73.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.60
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[3-methyl-5-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]-1-benzothiophen-2-yl]pyrimidin-2-amine?
The IUPAC name of 4-[3-methyl-5-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]-1-benzothiophen-2-yl]pyrimidin-2-amine (CID 24878400) is 4-[3-methyl-5-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]-1-benzothiophen-2-yl]pyrimidin-2-amine.
What is the SMILES notation for 4-[3-methyl-5-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]-1-benzothiophen-2-yl]pyrimidin-2-amine?
The canonical SMILES for 4-[3-methyl-5-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]-1-benzothiophen-2-yl]pyrimidin-2-amine is Cc1c(-c2ccnc(N)n2)sc2ccc(Cc3cccc(OCCN4CCOCC4)c3)cc12.
What is the InChIKey of 4-[3-methyl-5-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]-1-benzothiophen-2-yl]pyrimidin-2-amine?
The InChIKey is KUFJAVBJUWCFSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O2S/c1-18-22-17-20(5-6-24(22)33-25(18)23-7-8-28-26(27)29-23)15-19-3-2-4-21(16-19)32-14-11-30-9-12-31-13-10-30/h2-8,16-17H,9-15H2,1H3,(H2,27,28,29).
What are the key properties of 4-[3-methyl-5-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]-1-benzothiophen-2-yl]pyrimidin-2-amine?
4-[3-methyl-5-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]-1-benzothiophen-2-yl]pyrimidin-2-amine has a molecular weight of 460.60 g/mol, XLogP of 4.55, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-methyl-5-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]-1-benzothiophen-2-yl]pyrimidin-2-amine is sourced from PubChem (CID 24878400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).