N-(2-methoxyethyl)-2-[methyl-[2-(morpholin-4-ylmethyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]acetamide

C21H27N5O3S2 — CID 24508399

IUPACN-(2-methoxyethyl)-2-[methyl-[2-(morpholin-4-ylmethyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]acetamide
SMILESCOCCNC(=O)CN(C)c1nc(CN2CCOCC2)nc2scc(-c3cccs3)c12
InChIInChI=1S/C21H27N5O3S2/c1-25(13-18(27)22-5-8-28-2)20-19-15(16-4-3-11-30-16)14-31-21(19)24-17(23-20)12-26-6-9-29-10-7-26/h3-4,11,14H,5-10,12-13H2,1-2H3,(H,22,27)
InChIKeyMHZOFRLTHSTBTB-UHFFFAOYSA-N
MW461.61 g/mol
LogP2.45
Rot. Bonds9

About N-(2-methoxyethyl)-2-[methyl-[2-(morpholin-4-ylmethyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]acetamide

N-(2-methoxyethyl)-2-[methyl-[2-(morpholin-4-ylmethyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]acetamide (PubChem CID 24508399) has the molecular formula C21H27N5O3S2 and a molecular weight of 461.61 g/mol. Its IUPAC name is N-(2-methoxyethyl)-2-[methyl-[2-(morpholin-4-ylmethyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]acetamide.

Molecular Properties

Compound NameN-(2-methoxyethyl)-2-[methyl-[2-(morpholin-4-ylmethyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]acetamide
PubChem CID24508399
Molecular FormulaC21H27N5O3S2
Molecular Weight461.61 g/mol
Exact Mass461.16
IUPAC NameN-(2-methoxyethyl)-2-[methyl-[2-(morpholin-4-ylmethyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]acetamide
SMILESCOCCNC(=O)CN(C)c1nc(CN2CCOCC2)nc2scc(-c3cccs3)c12
InChIInChI=1S/C21H27N5O3S2/c1-25(13-18(27)22-5-8-28-2)20-19-15(16-4-3-11-30-16)14-31-21(19)24-17(23-20)12-26-6-9-29-10-7-26/h3-4,11,14H,5-10,12-13H2,1-2H3,(H,22,27)
InChIKeyMHZOFRLTHSTBTB-UHFFFAOYSA-N
XLogP2.45
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.61
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-2-[methyl-[2-(morpholin-4-ylmethyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]acetamide?
The IUPAC name of N-(2-methoxyethyl)-2-[methyl-[2-(morpholin-4-ylmethyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]acetamide (CID 24508399) is N-(2-methoxyethyl)-2-[methyl-[2-(morpholin-4-ylmethyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]acetamide.
What is the SMILES notation for N-(2-methoxyethyl)-2-[methyl-[2-(morpholin-4-ylmethyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]acetamide?
The canonical SMILES for N-(2-methoxyethyl)-2-[methyl-[2-(morpholin-4-ylmethyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]acetamide is COCCNC(=O)CN(C)c1nc(CN2CCOCC2)nc2scc(-c3cccs3)c12.
What is the InChIKey of N-(2-methoxyethyl)-2-[methyl-[2-(morpholin-4-ylmethyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]acetamide?
The InChIKey is MHZOFRLTHSTBTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O3S2/c1-25(13-18(27)22-5-8-28-2)20-19-15(16-4-3-11-30-16)14-31-21(19)24-17(23-20)12-26-6-9-29-10-7-26/h3-4,11,14H,5-10,12-13H2,1-2H3,(H,22,27).
What are the key properties of N-(2-methoxyethyl)-2-[methyl-[2-(morpholin-4-ylmethyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]acetamide?
N-(2-methoxyethyl)-2-[methyl-[2-(morpholin-4-ylmethyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]acetamide has a molecular weight of 461.61 g/mol, XLogP of 2.45, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-2-[methyl-[2-(morpholin-4-ylmethyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]acetamide is sourced from PubChem (CID 24508399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).