ethyl 2-[3-methoxy-4-[6-methyl-2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-7-yl]phenoxy]acetate

C22H23N5O4S — CID 126495569

IUPACethyl 2-[3-methoxy-4-[6-methyl-2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-7-yl]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(-c2c(C)sc3cnc(Nc4cnn(C)c4)nc23)c(OC)c1
InChIInChI=1S/C22H23N5O4S/c1-5-30-19(28)12-31-15-6-7-16(17(8-15)29-4)20-13(2)32-18-10-23-22(26-21(18)20)25-14-9-24-27(3)11-14/h6-11H,5,12H2,1-4H3,(H,23,25,26)
InChIKeyADVHJBSBQIWQPX-UHFFFAOYSA-N
MW453.52 g/mol
LogP4.09
Rot. Bonds8

About ethyl 2-[3-methoxy-4-[6-methyl-2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-7-yl]phenoxy]acetate

ethyl 2-[3-methoxy-4-[6-methyl-2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-7-yl]phenoxy]acetate (PubChem CID 126495569) has the molecular formula C22H23N5O4S and a molecular weight of 453.52 g/mol. Its IUPAC name is ethyl 2-[3-methoxy-4-[6-methyl-2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-7-yl]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[3-methoxy-4-[6-methyl-2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-7-yl]phenoxy]acetate
PubChem CID126495569
Molecular FormulaC22H23N5O4S
Molecular Weight453.52 g/mol
Exact Mass453.15
IUPAC Nameethyl 2-[3-methoxy-4-[6-methyl-2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-7-yl]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(-c2c(C)sc3cnc(Nc4cnn(C)c4)nc23)c(OC)c1
InChIInChI=1S/C22H23N5O4S/c1-5-30-19(28)12-31-15-6-7-16(17(8-15)29-4)20-13(2)32-18-10-23-22(26-21(18)20)25-14-9-24-27(3)11-14/h6-11H,5,12H2,1-4H3,(H,23,25,26)
InChIKeyADVHJBSBQIWQPX-UHFFFAOYSA-N
XLogP4.09
TPSA100.39 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.52
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-methoxy-4-[6-methyl-2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-7-yl]phenoxy]acetate?
The IUPAC name of ethyl 2-[3-methoxy-4-[6-methyl-2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-7-yl]phenoxy]acetate (CID 126495569) is ethyl 2-[3-methoxy-4-[6-methyl-2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-7-yl]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[3-methoxy-4-[6-methyl-2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-7-yl]phenoxy]acetate?
The canonical SMILES for ethyl 2-[3-methoxy-4-[6-methyl-2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-7-yl]phenoxy]acetate is CCOC(=O)COc1ccc(-c2c(C)sc3cnc(Nc4cnn(C)c4)nc23)c(OC)c1.
What is the InChIKey of ethyl 2-[3-methoxy-4-[6-methyl-2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-7-yl]phenoxy]acetate?
The InChIKey is ADVHJBSBQIWQPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O4S/c1-5-30-19(28)12-31-15-6-7-16(17(8-15)29-4)20-13(2)32-18-10-23-22(26-21(18)20)25-14-9-24-27(3)11-14/h6-11H,5,12H2,1-4H3,(H,23,25,26).
What are the key properties of ethyl 2-[3-methoxy-4-[6-methyl-2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-7-yl]phenoxy]acetate?
ethyl 2-[3-methoxy-4-[6-methyl-2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-7-yl]phenoxy]acetate has a molecular weight of 453.52 g/mol, XLogP of 4.09, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-methoxy-4-[6-methyl-2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-7-yl]phenoxy]acetate is sourced from PubChem (CID 126495569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).