3-[[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]methyl]-N-(2-morpholin-4-ylethyl)benzamide

C27H29N5O2S — CID 24876896

IUPAC3-[[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]methyl]-N-(2-morpholin-4-ylethyl)benzamide
SMILESCc1c(-c2ccnc(N)n2)sc2ccc(Cc3cccc(C(=O)NCCN4CCOCC4)c3)cc12
InChIInChI=1S/C27H29N5O2S/c1-18-22-17-20(5-6-24(22)35-25(18)23-7-8-30-27(28)31-23)15-19-3-2-4-21(16-19)26(33)29-9-10-32-11-13-34-14-12-32/h2-8,16-17H,9-15H2,1H3,(H,29,33)(H2,28,30,31)
InChIKeyZZHBIGZMADFUCZ-UHFFFAOYSA-N
MW487.63 g/mol
LogP3.90
Rot. Bonds7

About 3-[[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]methyl]-N-(2-morpholin-4-ylethyl)benzamide

3-[[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]methyl]-N-(2-morpholin-4-ylethyl)benzamide (PubChem CID 24876896) has the molecular formula C27H29N5O2S and a molecular weight of 487.63 g/mol. Its IUPAC name is 3-[[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]methyl]-N-(2-morpholin-4-ylethyl)benzamide.

Molecular Properties

Compound Name3-[[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]methyl]-N-(2-morpholin-4-ylethyl)benzamide
PubChem CID24876896
Molecular FormulaC27H29N5O2S
Molecular Weight487.63 g/mol
Exact Mass487.20
IUPAC Name3-[[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]methyl]-N-(2-morpholin-4-ylethyl)benzamide
SMILESCc1c(-c2ccnc(N)n2)sc2ccc(Cc3cccc(C(=O)NCCN4CCOCC4)c3)cc12
InChIInChI=1S/C27H29N5O2S/c1-18-22-17-20(5-6-24(22)35-25(18)23-7-8-30-27(28)31-23)15-19-3-2-4-21(16-19)26(33)29-9-10-32-11-13-34-14-12-32/h2-8,16-17H,9-15H2,1H3,(H,29,33)(H2,28,30,31)
InChIKeyZZHBIGZMADFUCZ-UHFFFAOYSA-N
XLogP3.90
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.63
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]methyl]-N-(2-morpholin-4-ylethyl)benzamide?
The IUPAC name of 3-[[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]methyl]-N-(2-morpholin-4-ylethyl)benzamide (CID 24876896) is 3-[[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]methyl]-N-(2-morpholin-4-ylethyl)benzamide.
What is the SMILES notation for 3-[[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]methyl]-N-(2-morpholin-4-ylethyl)benzamide?
The canonical SMILES for 3-[[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]methyl]-N-(2-morpholin-4-ylethyl)benzamide is Cc1c(-c2ccnc(N)n2)sc2ccc(Cc3cccc(C(=O)NCCN4CCOCC4)c3)cc12.
What is the InChIKey of 3-[[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]methyl]-N-(2-morpholin-4-ylethyl)benzamide?
The InChIKey is ZZHBIGZMADFUCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O2S/c1-18-22-17-20(5-6-24(22)35-25(18)23-7-8-30-27(28)31-23)15-19-3-2-4-21(16-19)26(33)29-9-10-32-11-13-34-14-12-32/h2-8,16-17H,9-15H2,1H3,(H,29,33)(H2,28,30,31).
What are the key properties of 3-[[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]methyl]-N-(2-morpholin-4-ylethyl)benzamide?
3-[[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]methyl]-N-(2-morpholin-4-ylethyl)benzamide has a molecular weight of 487.63 g/mol, XLogP of 3.90, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]methyl]-N-(2-morpholin-4-ylethyl)benzamide is sourced from PubChem (CID 24876896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).