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

C20H19N5O4S — CID 126495568

IUPAC2-[3-methoxy-4-[6-methyl-2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-7-yl]phenoxy]acetic acid
SMILESCOc1cc(OCC(=O)O)ccc1-c1c(C)sc2cnc(Nc3cnn(C)c3)nc12
InChIInChI=1S/C20H19N5O4S/c1-11-18(14-5-4-13(6-15(14)28-3)29-10-17(26)27)19-16(30-11)8-21-20(24-19)23-12-7-22-25(2)9-12/h4-9H,10H2,1-3H3,(H,26,27)(H,21,23,24)
InChIKeyFAFMIKLDZNIPEN-UHFFFAOYSA-N
MW425.47 g/mol
LogP3.62
Rot. Bonds7

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

2-[3-methoxy-4-[6-methyl-2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-7-yl]phenoxy]acetic acid (PubChem CID 126495568) has the molecular formula C20H19N5O4S and a molecular weight of 425.47 g/mol. Its IUPAC name is 2-[3-methoxy-4-[6-methyl-2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-7-yl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-methoxy-4-[6-methyl-2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-7-yl]phenoxy]acetic acid
PubChem CID126495568
Molecular FormulaC20H19N5O4S
Molecular Weight425.47 g/mol
Exact Mass425.12
IUPAC Name2-[3-methoxy-4-[6-methyl-2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-7-yl]phenoxy]acetic acid
SMILESCOc1cc(OCC(=O)O)ccc1-c1c(C)sc2cnc(Nc3cnn(C)c3)nc12
InChIInChI=1S/C20H19N5O4S/c1-11-18(14-5-4-13(6-15(14)28-3)29-10-17(26)27)19-16(30-11)8-21-20(24-19)23-12-7-22-25(2)9-12/h4-9H,10H2,1-3H3,(H,26,27)(H,21,23,24)
InChIKeyFAFMIKLDZNIPEN-UHFFFAOYSA-N
XLogP3.62
TPSA111.39 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.47
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[3-methoxy-4-[6-methyl-2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-7-yl]phenoxy]acetic acid?
The IUPAC name of 2-[3-methoxy-4-[6-methyl-2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-7-yl]phenoxy]acetic acid (CID 126495568) is 2-[3-methoxy-4-[6-methyl-2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-7-yl]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-methoxy-4-[6-methyl-2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-7-yl]phenoxy]acetic acid?
The canonical SMILES for 2-[3-methoxy-4-[6-methyl-2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-7-yl]phenoxy]acetic acid is COc1cc(OCC(=O)O)ccc1-c1c(C)sc2cnc(Nc3cnn(C)c3)nc12.
What is the InChIKey of 2-[3-methoxy-4-[6-methyl-2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-7-yl]phenoxy]acetic acid?
The InChIKey is FAFMIKLDZNIPEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O4S/c1-11-18(14-5-4-13(6-15(14)28-3)29-10-17(26)27)19-16(30-11)8-21-20(24-19)23-12-7-22-25(2)9-12/h4-9H,10H2,1-3H3,(H,26,27)(H,21,23,24).
What are the key properties of 2-[3-methoxy-4-[6-methyl-2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-7-yl]phenoxy]acetic acid?
2-[3-methoxy-4-[6-methyl-2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-7-yl]phenoxy]acetic acid has a molecular weight of 425.47 g/mol, XLogP of 3.62, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methoxy-4-[6-methyl-2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-7-yl]phenoxy]acetic acid is sourced from PubChem (CID 126495568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).