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

C23H28N4O5S — CID 151013058

IUPAC[1-[4-[methyl(oxan-4-yl)amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]azetidin-3-yl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)OC2CN(c3nc4c(c(N(C)C5CCOCC5)n3)S(=O)CC4)C2)cc1
InChIInChI=1S/C23H28N4O5S/c1-26(16-7-10-31-11-8-16)21-20-19(9-12-33(20)29)24-23(25-21)27-13-18(14-27)32-22(28)15-3-5-17(30-2)6-4-15/h3-6,16,18H,7-14H2,1-2H3
InChIKeyLWMQMFZQVLHIDJ-UHFFFAOYSA-N
MW472.57 g/mol
LogP1.81
Rot. Bonds6

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

[1-[4-[methyl(oxan-4-yl)amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]azetidin-3-yl] 4-methoxybenzoate (PubChem CID 151013058) has the molecular formula C23H28N4O5S and a molecular weight of 472.57 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] 4-methoxybenzoate.

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] 4-methoxybenzoate
PubChem CID151013058
Molecular FormulaC23H28N4O5S
Molecular Weight472.57 g/mol
Exact Mass472.18
IUPAC Name[1-[4-[methyl(oxan-4-yl)amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]azetidin-3-yl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)OC2CN(c3nc4c(c(N(C)C5CCOCC5)n3)S(=O)CC4)C2)cc1
InChIInChI=1S/C23H28N4O5S/c1-26(16-7-10-31-11-8-16)21-20-19(9-12-33(20)29)24-23(25-21)27-13-18(14-27)32-22(28)15-3-5-17(30-2)6-4-15/h3-6,16,18H,7-14H2,1-2H3
InChIKeyLWMQMFZQVLHIDJ-UHFFFAOYSA-N
XLogP1.81
TPSA94.09 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.57
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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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] 4-methoxybenzoate?
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] 4-methoxybenzoate (CID 151013058) is [1-[4-[methyl(oxan-4-yl)amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]azetidin-3-yl] 4-methoxybenzoate.
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] 4-methoxybenzoate?
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] 4-methoxybenzoate is COc1ccc(C(=O)OC2CN(c3nc4c(c(N(C)C5CCOCC5)n3)S(=O)CC4)C2)cc1.
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] 4-methoxybenzoate?
The InChIKey is LWMQMFZQVLHIDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O5S/c1-26(16-7-10-31-11-8-16)21-20-19(9-12-33(20)29)24-23(25-21)27-13-18(14-27)32-22(28)15-3-5-17(30-2)6-4-15/h3-6,16,18H,7-14H2,1-2H3.
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] 4-methoxybenzoate?
[1-[4-[methyl(oxan-4-yl)amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]azetidin-3-yl] 4-methoxybenzoate has a molecular weight of 472.57 g/mol, XLogP of 1.81, 6 rotatable bonds, 0 hydrogen bond donors, and 9 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] 4-methoxybenzoate is sourced from PubChem (CID 151013058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).