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

C23H29N5O4S — CID 150931618

IUPAC[1-[4-[methyl(oxan-4-yl)amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]azetidin-3-yl] 2,6-dimethylpyridine-4-carboxylate
SMILESCc1cc(C(=O)OC2CN(c3nc4c(c(N(C)C5CCOCC5)n3)S(=O)CC4)C2)cc(C)n1
InChIInChI=1S/C23H29N5O4S/c1-14-10-16(11-15(2)24-14)22(29)32-18-12-28(13-18)23-25-19-6-9-33(30)20(19)21(26-23)27(3)17-4-7-31-8-5-17/h10-11,17-18H,4-9,12-13H2,1-3H3
InChIKeyLGDOYTCMYGIJKQ-UHFFFAOYSA-N
MW471.58 g/mol
LogP1.81
Rot. Bonds5

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

[1-[4-[methyl(oxan-4-yl)amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]azetidin-3-yl] 2,6-dimethylpyridine-4-carboxylate (PubChem CID 150931618) has the molecular formula C23H29N5O4S and a molecular weight of 471.58 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] 2,6-dimethylpyridine-4-carboxylate.

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] 2,6-dimethylpyridine-4-carboxylate
PubChem CID150931618
Molecular FormulaC23H29N5O4S
Molecular Weight471.58 g/mol
Exact Mass471.19
IUPAC Name[1-[4-[methyl(oxan-4-yl)amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]azetidin-3-yl] 2,6-dimethylpyridine-4-carboxylate
SMILESCc1cc(C(=O)OC2CN(c3nc4c(c(N(C)C5CCOCC5)n3)S(=O)CC4)C2)cc(C)n1
InChIInChI=1S/C23H29N5O4S/c1-14-10-16(11-15(2)24-14)22(29)32-18-12-28(13-18)23-25-19-6-9-33(30)20(19)21(26-23)27(3)17-4-7-31-8-5-17/h10-11,17-18H,4-9,12-13H2,1-3H3
InChIKeyLGDOYTCMYGIJKQ-UHFFFAOYSA-N
XLogP1.81
TPSA97.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.58
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze [1-[4-[methyl(oxan-4-yl)amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]azetidin-3-yl] 2,6-dimethylpyridine-4-carboxylate with MolForge

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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] 2,6-dimethylpyridine-4-carboxylate?
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] 2,6-dimethylpyridine-4-carboxylate (CID 150931618) is [1-[4-[methyl(oxan-4-yl)amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]azetidin-3-yl] 2,6-dimethylpyridine-4-carboxylate.
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] 2,6-dimethylpyridine-4-carboxylate?
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] 2,6-dimethylpyridine-4-carboxylate is Cc1cc(C(=O)OC2CN(c3nc4c(c(N(C)C5CCOCC5)n3)S(=O)CC4)C2)cc(C)n1.
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] 2,6-dimethylpyridine-4-carboxylate?
The InChIKey is LGDOYTCMYGIJKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O4S/c1-14-10-16(11-15(2)24-14)22(29)32-18-12-28(13-18)23-25-19-6-9-33(30)20(19)21(26-23)27(3)17-4-7-31-8-5-17/h10-11,17-18H,4-9,12-13H2,1-3H3.
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] 2,6-dimethylpyridine-4-carboxylate?
[1-[4-[methyl(oxan-4-yl)amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]azetidin-3-yl] 2,6-dimethylpyridine-4-carboxylate has a molecular weight of 471.58 g/mol, XLogP of 1.81, 5 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] 2,6-dimethylpyridine-4-carboxylate is sourced from PubChem (CID 150931618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).