2-[[2-[4-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)anilino]pyrimidin-4-yl]amino]acetate

C23H20N5O5S- — CID 157160803

IUPAC2-[[2-[4-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)anilino]pyrimidin-4-yl]amino]acetate
SMILESO=C([O-])CNc1ccnc(Nc2ccc(-c3csc4c(=O)cc(N5CCOCC5)oc34)cc2)n1
InChIInChI=1S/C23H21N5O5S/c29-17-11-19(28-7-9-32-10-8-28)33-21-16(13-34-22(17)21)14-1-3-15(4-2-14)26-23-24-6-5-18(27-23)25-12-20(30)31/h1-6,11,13H,7-10,12H2,(H,30,31)(H2,24,25,26,27)/p-1
InChIKeyAMISWYSTOXGOBK-UHFFFAOYSA-M
MW478.51 g/mol
LogP2.05
Rot. Bonds7

About 2-[[2-[4-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)anilino]pyrimidin-4-yl]amino]acetate

2-[[2-[4-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)anilino]pyrimidin-4-yl]amino]acetate (PubChem CID 157160803) has the molecular formula C23H20N5O5S- and a molecular weight of 478.51 g/mol. Its IUPAC name is 2-[[2-[4-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)anilino]pyrimidin-4-yl]amino]acetate.

Molecular Properties

Compound Name2-[[2-[4-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)anilino]pyrimidin-4-yl]amino]acetate
PubChem CID157160803
Molecular FormulaC23H20N5O5S-
Molecular Weight478.51 g/mol
Exact Mass478.12
IUPAC Name2-[[2-[4-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)anilino]pyrimidin-4-yl]amino]acetate
SMILESO=C([O-])CNc1ccnc(Nc2ccc(-c3csc4c(=O)cc(N5CCOCC5)oc34)cc2)n1
InChIInChI=1S/C23H21N5O5S/c29-17-11-19(28-7-9-32-10-8-28)33-21-16(13-34-22(17)21)14-1-3-15(4-2-14)26-23-24-6-5-18(27-23)25-12-20(30)31/h1-6,11,13H,7-10,12H2,(H,30,31)(H2,24,25,26,27)/p-1
InChIKeyAMISWYSTOXGOBK-UHFFFAOYSA-M
XLogP2.05
TPSA132.65 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.51
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 2-[[2-[4-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)anilino]pyrimidin-4-yl]amino]acetate with MolForge

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Related Compounds

2-[[2-[4-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)anilino]pyrimidin-4-yl]amino]acetamide
CID 146656493
3-methyl-N-[2-[4-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)anilino]pyrimidin-4-yl]butanamide
CID 158638225
5-morpholin-4-yl-3-[4-[(4-morpholin-4-ylpyrimidin-2-yl)amino]phenyl]thieno[3,2-b]pyran-7-one
CID 158740173
3-[4-[[4-[2-hydroxyethyl(propyl)amino]pyrimidin-2-yl]amino]phenyl]-5-morpholin-4-ylthieno[3,2-b]pyran-7-one
CID 167596376
3-[4-[[4-[3-methyl-4-(3-methylsulfonylpropyl)pyrazol-1-yl]pyrimidin-2-yl]amino]phenyl]-5-morpholin-4-ylthieno[3,2-b]pyran-7-one
CID 167634489
3-[4-[[4-[4-[(3-hydroxypyrrolidin-1-ium-1-yl)methyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]phenyl]-5-morpholin-4-ylthieno[3,2-b]pyran-7-one
CID 157069166
N-hydroxy-4-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)benzamide
CID 118547301
ethane;5-morpholin-4-yl-3-phenylthieno[3,2-b]pyran-7-one
CID 143839150
5-morpholin-4-yl-3-(1H-pyrazol-5-yl)thieno[3,2-b]pyran-7-one
CID 118547303
5-morpholin-4-yl-3-[4-(5-oxohept-6-enyl)phenyl]thieno[3,2-b]pyran-7-one
CID 157029185
2-chloro-2-fluoro-N-[3-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)phenyl]acetamide
CID 146320046
tert-butyl 3-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-5-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)benzoate
CID 151417553

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)anilino]pyrimidin-4-yl]amino]acetate?
The IUPAC name of 2-[[2-[4-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)anilino]pyrimidin-4-yl]amino]acetate (CID 157160803) is 2-[[2-[4-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)anilino]pyrimidin-4-yl]amino]acetate.
What is the SMILES notation for 2-[[2-[4-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)anilino]pyrimidin-4-yl]amino]acetate?
The canonical SMILES for 2-[[2-[4-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)anilino]pyrimidin-4-yl]amino]acetate is O=C([O-])CNc1ccnc(Nc2ccc(-c3csc4c(=O)cc(N5CCOCC5)oc34)cc2)n1.
What is the InChIKey of 2-[[2-[4-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)anilino]pyrimidin-4-yl]amino]acetate?
The InChIKey is AMISWYSTOXGOBK-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H21N5O5S/c29-17-11-19(28-7-9-32-10-8-28)33-21-16(13-34-22(17)21)14-1-3-15(4-2-14)26-23-24-6-5-18(27-23)25-12-20(30)31/h1-6,11,13H,7-10,12H2,(H,30,31)(H2,24,25,26,27)/p-1.
What are the key properties of 2-[[2-[4-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)anilino]pyrimidin-4-yl]amino]acetate?
2-[[2-[4-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)anilino]pyrimidin-4-yl]amino]acetate has a molecular weight of 478.51 g/mol, XLogP of 2.05, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)anilino]pyrimidin-4-yl]amino]acetate is sourced from PubChem (CID 157160803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).