1-(azetidin-1-yl)-2-[[3-methoxy-4-[6-methyl-2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-7-yl]phenyl]methoxy]ethanone

C24H26N6O3S — CID 163745055

IUPAC1-(azetidin-1-yl)-2-[[3-methoxy-4-[6-methyl-2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-7-yl]phenyl]methoxy]ethanone
SMILESCOc1cc(COCC(=O)N2CCC2)ccc1-c1c(C)sc2cnc(Nc3cnn(C)c3)nc12
InChIInChI=1S/C24H26N6O3S/c1-15-22(23-20(34-15)11-25-24(28-23)27-17-10-26-29(2)12-17)18-6-5-16(9-19(18)32-3)13-33-14-21(31)30-7-4-8-30/h5-6,9-12H,4,7-8,13-14H2,1-3H3,(H,25,27,28)
InChIKeyLLCNXKKZFUOBNB-UHFFFAOYSA-N
MW478.58 g/mol
LogP3.90
Rot. Bonds8

About 1-(azetidin-1-yl)-2-[[3-methoxy-4-[6-methyl-2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-7-yl]phenyl]methoxy]ethanone

1-(azetidin-1-yl)-2-[[3-methoxy-4-[6-methyl-2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-7-yl]phenyl]methoxy]ethanone (PubChem CID 163745055) has the molecular formula C24H26N6O3S and a molecular weight of 478.58 g/mol. Its IUPAC name is 1-(azetidin-1-yl)-2-[[3-methoxy-4-[6-methyl-2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-7-yl]phenyl]methoxy]ethanone.

Molecular Properties

Compound Name1-(azetidin-1-yl)-2-[[3-methoxy-4-[6-methyl-2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-7-yl]phenyl]methoxy]ethanone
PubChem CID163745055
Molecular FormulaC24H26N6O3S
Molecular Weight478.58 g/mol
Exact Mass478.18
IUPAC Name1-(azetidin-1-yl)-2-[[3-methoxy-4-[6-methyl-2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-7-yl]phenyl]methoxy]ethanone
SMILESCOc1cc(COCC(=O)N2CCC2)ccc1-c1c(C)sc2cnc(Nc3cnn(C)c3)nc12
InChIInChI=1S/C24H26N6O3S/c1-15-22(23-20(34-15)11-25-24(28-23)27-17-10-26-29(2)12-17)18-6-5-16(9-19(18)32-3)13-33-14-21(31)30-7-4-8-30/h5-6,9-12H,4,7-8,13-14H2,1-3H3,(H,25,27,28)
InChIKeyLLCNXKKZFUOBNB-UHFFFAOYSA-N
XLogP3.90
TPSA94.40 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.58
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-(azetidin-1-yl)-2-[[3-methoxy-4-[6-methyl-2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-7-yl]phenyl]methoxy]ethanone?
The IUPAC name of 1-(azetidin-1-yl)-2-[[3-methoxy-4-[6-methyl-2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-7-yl]phenyl]methoxy]ethanone (CID 163745055) is 1-(azetidin-1-yl)-2-[[3-methoxy-4-[6-methyl-2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-7-yl]phenyl]methoxy]ethanone.
What is the SMILES notation for 1-(azetidin-1-yl)-2-[[3-methoxy-4-[6-methyl-2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-7-yl]phenyl]methoxy]ethanone?
The canonical SMILES for 1-(azetidin-1-yl)-2-[[3-methoxy-4-[6-methyl-2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-7-yl]phenyl]methoxy]ethanone is COc1cc(COCC(=O)N2CCC2)ccc1-c1c(C)sc2cnc(Nc3cnn(C)c3)nc12.
What is the InChIKey of 1-(azetidin-1-yl)-2-[[3-methoxy-4-[6-methyl-2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-7-yl]phenyl]methoxy]ethanone?
The InChIKey is LLCNXKKZFUOBNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O3S/c1-15-22(23-20(34-15)11-25-24(28-23)27-17-10-26-29(2)12-17)18-6-5-16(9-19(18)32-3)13-33-14-21(31)30-7-4-8-30/h5-6,9-12H,4,7-8,13-14H2,1-3H3,(H,25,27,28).
What are the key properties of 1-(azetidin-1-yl)-2-[[3-methoxy-4-[6-methyl-2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-7-yl]phenyl]methoxy]ethanone?
1-(azetidin-1-yl)-2-[[3-methoxy-4-[6-methyl-2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-7-yl]phenyl]methoxy]ethanone has a molecular weight of 478.58 g/mol, XLogP of 3.90, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azetidin-1-yl)-2-[[3-methoxy-4-[6-methyl-2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-7-yl]phenyl]methoxy]ethanone is sourced from PubChem (CID 163745055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).