2-[3,4-dimethoxy-5-[[4-[2-[(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]ethyl]morpholin-2-yl]methoxy]phenyl]-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)acetamide

C41H40N10O5S — CID 142506500

IUPAC2-[3,4-dimethoxy-5-[[4-[2-[(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]ethyl]morpholin-2-yl]methoxy]phenyl]-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)acetamide
SMILESCOc1cc(CC(=O)Nc2n[nH]c(-c3ccccn3)n2)cc(OCC2CN(CCNc3nc(-c4ccccn4)nc4scc(-c5ccccc5)c34)CCO2)c1OC
InChIInChI=1S/C41H40N10O5S/c1-53-32-20-26(22-34(52)45-41-48-38(49-50-41)31-13-7-9-15-43-31)21-33(36(32)54-2)56-24-28-23-51(18-19-55-28)17-16-44-39-35-29(27-10-4-3-5-11-27)25-57-40(35)47-37(46-39)30-12-6-8-14-42-30/h3-15,20-21,25,28H,16-19,22-24H2,1-2H3,(H,44,46,47)(H2,45,48,49,50,52)
InChIKeyVPHQOZHICCYUCQ-UHFFFAOYSA-N
MW784.90 g/mol
LogP5.99
Rot. Bonds15

About 2-[3,4-dimethoxy-5-[[4-[2-[(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]ethyl]morpholin-2-yl]methoxy]phenyl]-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)acetamide

2-[3,4-dimethoxy-5-[[4-[2-[(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]ethyl]morpholin-2-yl]methoxy]phenyl]-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)acetamide (PubChem CID 142506500) has the molecular formula C41H40N10O5S and a molecular weight of 784.90 g/mol. Its IUPAC name is 2-[3,4-dimethoxy-5-[[4-[2-[(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]ethyl]morpholin-2-yl]methoxy]phenyl]-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)acetamide.

Molecular Properties

Compound Name2-[3,4-dimethoxy-5-[[4-[2-[(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]ethyl]morpholin-2-yl]methoxy]phenyl]-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)acetamide
PubChem CID142506500
Molecular FormulaC41H40N10O5S
Molecular Weight784.90 g/mol
Exact Mass784.29
IUPAC Name2-[3,4-dimethoxy-5-[[4-[2-[(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]ethyl]morpholin-2-yl]methoxy]phenyl]-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)acetamide
SMILESCOc1cc(CC(=O)Nc2n[nH]c(-c3ccccn3)n2)cc(OCC2CN(CCNc3nc(-c4ccccn4)nc4scc(-c5ccccc5)c34)CCO2)c1OC
InChIInChI=1S/C41H40N10O5S/c1-53-32-20-26(22-34(52)45-41-48-38(49-50-41)31-13-7-9-15-43-31)21-33(36(32)54-2)56-24-28-23-51(18-19-55-28)17-16-44-39-35-29(27-10-4-3-5-11-27)25-57-40(35)47-37(46-39)30-12-6-8-14-42-30/h3-15,20-21,25,28H,16-19,22-24H2,1-2H3,(H,44,46,47)(H2,45,48,49,50,52)
InChIKeyVPHQOZHICCYUCQ-UHFFFAOYSA-N
XLogP5.99
TPSA174.42 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500784.90
LogP ≤ 55.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Analyze 2-[3,4-dimethoxy-5-[[4-[2-[(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]ethyl]morpholin-2-yl]methoxy]phenyl]-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)acetamide with MolForge

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Related Compounds

N-[(2,4-dimethoxyphenyl)methyl]-2-oxo-5-pyridin-2-ylpentanamide;4-(2,3-dimethoxyphenyl)-2-oxo-N-(2-pyridin-2-ylethyl)butanamide;2-[[5-(2,3-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine;N-[(2-methoxy-4-methylphenyl)methyl]-5-(5-methyl-2-pyridinyl)-2-oxopentanamide;N-[(2-methoxy-4-methylphenyl)methyl]-2-oxo-5-pyridin-2-ylpentanamide;2-(4-methylphenoxy)-N-(1H-pyrazol-5-yl)-N-(thiophen-2-ylmethyl)acetamide
CID 157247508

Frequently Asked Questions

What is the IUPAC name of 2-[3,4-dimethoxy-5-[[4-[2-[(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]ethyl]morpholin-2-yl]methoxy]phenyl]-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)acetamide?
The IUPAC name of 2-[3,4-dimethoxy-5-[[4-[2-[(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]ethyl]morpholin-2-yl]methoxy]phenyl]-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)acetamide (CID 142506500) is 2-[3,4-dimethoxy-5-[[4-[2-[(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]ethyl]morpholin-2-yl]methoxy]phenyl]-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)acetamide.
What is the SMILES notation for 2-[3,4-dimethoxy-5-[[4-[2-[(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]ethyl]morpholin-2-yl]methoxy]phenyl]-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)acetamide?
The canonical SMILES for 2-[3,4-dimethoxy-5-[[4-[2-[(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]ethyl]morpholin-2-yl]methoxy]phenyl]-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)acetamide is COc1cc(CC(=O)Nc2n[nH]c(-c3ccccn3)n2)cc(OCC2CN(CCNc3nc(-c4ccccn4)nc4scc(-c5ccccc5)c34)CCO2)c1OC.
What is the InChIKey of 2-[3,4-dimethoxy-5-[[4-[2-[(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]ethyl]morpholin-2-yl]methoxy]phenyl]-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)acetamide?
The InChIKey is VPHQOZHICCYUCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H40N10O5S/c1-53-32-20-26(22-34(52)45-41-48-38(49-50-41)31-13-7-9-15-43-31)21-33(36(32)54-2)56-24-28-23-51(18-19-55-28)17-16-44-39-35-29(27-10-4-3-5-11-27)25-57-40(35)47-37(46-39)30-12-6-8-14-42-30/h3-15,20-21,25,28H,16-19,22-24H2,1-2H3,(H,44,46,47)(H2,45,48,49,50,52).
What are the key properties of 2-[3,4-dimethoxy-5-[[4-[2-[(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]ethyl]morpholin-2-yl]methoxy]phenyl]-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)acetamide?
2-[3,4-dimethoxy-5-[[4-[2-[(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]ethyl]morpholin-2-yl]methoxy]phenyl]-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)acetamide has a molecular weight of 784.90 g/mol, XLogP of 5.99, 15 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,4-dimethoxy-5-[[4-[2-[(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]ethyl]morpholin-2-yl]methoxy]phenyl]-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)acetamide is sourced from PubChem (CID 142506500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).