[1-[4-[methyl(oxan-4-yl)amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]azetidin-3-yl] benzoate

C22H26N4O4S — CID 151151231

IUPAC[1-[4-[methyl(oxan-4-yl)amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]azetidin-3-yl] benzoate
SMILESCN(c1nc(N2CC(OC(=O)c3ccccc3)C2)nc2c1S(=O)CC2)C1CCOCC1
InChIInChI=1S/C22H26N4O4S/c1-25(16-7-10-29-11-8-16)20-19-18(9-12-31(19)28)23-22(24-20)26-13-17(14-26)30-21(27)15-5-3-2-4-6-15/h2-6,16-17H,7-14H2,1H3
InChIKeyMYGNYESNGDMTIY-UHFFFAOYSA-N
MW442.54 g/mol
LogP1.80
Rot. Bonds5

About [1-[4-[methyl(oxan-4-yl)amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]azetidin-3-yl] benzoate

[1-[4-[methyl(oxan-4-yl)amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]azetidin-3-yl] benzoate (PubChem CID 151151231) has the molecular formula C22H26N4O4S and a molecular weight of 442.54 g/mol. Its IUPAC name is [1-[4-[methyl(oxan-4-yl)amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]azetidin-3-yl] benzoate.

Molecular Properties

Compound Name[1-[4-[methyl(oxan-4-yl)amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]azetidin-3-yl] benzoate
PubChem CID151151231
Molecular FormulaC22H26N4O4S
Molecular Weight442.54 g/mol
Exact Mass442.17
IUPAC Name[1-[4-[methyl(oxan-4-yl)amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]azetidin-3-yl] benzoate
SMILESCN(c1nc(N2CC(OC(=O)c3ccccc3)C2)nc2c1S(=O)CC2)C1CCOCC1
InChIInChI=1S/C22H26N4O4S/c1-25(16-7-10-29-11-8-16)20-19-18(9-12-31(19)28)23-22(24-20)26-13-17(14-26)30-21(27)15-5-3-2-4-6-15/h2-6,16-17H,7-14H2,1H3
InChIKeyMYGNYESNGDMTIY-UHFFFAOYSA-N
XLogP1.80
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [1-[4-[methyl(oxan-4-yl)amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]azetidin-3-yl] benzoate?
The IUPAC name of [1-[4-[methyl(oxan-4-yl)amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]azetidin-3-yl] benzoate (CID 151151231) is [1-[4-[methyl(oxan-4-yl)amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]azetidin-3-yl] benzoate.
What is the SMILES notation for [1-[4-[methyl(oxan-4-yl)amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]azetidin-3-yl] benzoate?
The canonical SMILES for [1-[4-[methyl(oxan-4-yl)amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]azetidin-3-yl] benzoate is CN(c1nc(N2CC(OC(=O)c3ccccc3)C2)nc2c1S(=O)CC2)C1CCOCC1.
What is the InChIKey of [1-[4-[methyl(oxan-4-yl)amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]azetidin-3-yl] benzoate?
The InChIKey is MYGNYESNGDMTIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O4S/c1-25(16-7-10-29-11-8-16)20-19-18(9-12-31(19)28)23-22(24-20)26-13-17(14-26)30-21(27)15-5-3-2-4-6-15/h2-6,16-17H,7-14H2,1H3.
What are the key properties of [1-[4-[methyl(oxan-4-yl)amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]azetidin-3-yl] benzoate?
[1-[4-[methyl(oxan-4-yl)amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]azetidin-3-yl] benzoate has a molecular weight of 442.54 g/mol, XLogP of 1.80, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[methyl(oxan-4-yl)amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]azetidin-3-yl] benzoate is sourced from PubChem (CID 151151231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).