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

C21H22N5O4S2- — CID 135256532

IUPAC3-[3-methoxy-4-[6-methyl-2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-7-yl]phenoxy]propane-1-sulfinate
SMILESCOc1cc(OCCCS(=O)[O-])ccc1-c1c(C)sc2cnc(Nc3cnn(C)c3)nc12
InChIInChI=1S/C21H23N5O4S2/c1-13-19(16-6-5-15(9-17(16)29-3)30-7-4-8-32(27)28)20-18(31-13)11-22-21(25-20)24-14-10-23-26(2)12-14/h5-6,9-12H,4,7-8H2,1-3H3,(H,27,28)(H,22,24,25)/p-1
InChIKeyASMBQUPEEWVMAK-UHFFFAOYSA-M
MW472.57 g/mol
LogP3.80
Rot. Bonds9

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

3-[3-methoxy-4-[6-methyl-2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-7-yl]phenoxy]propane-1-sulfinate (PubChem CID 135256532) has the molecular formula C21H22N5O4S2- and a molecular weight of 472.57 g/mol. Its IUPAC name is 3-[3-methoxy-4-[6-methyl-2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-7-yl]phenoxy]propane-1-sulfinate.

Molecular Properties

Compound Name3-[3-methoxy-4-[6-methyl-2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-7-yl]phenoxy]propane-1-sulfinate
PubChem CID135256532
Molecular FormulaC21H22N5O4S2-
Molecular Weight472.57 g/mol
Exact Mass472.11
IUPAC Name3-[3-methoxy-4-[6-methyl-2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-7-yl]phenoxy]propane-1-sulfinate
SMILESCOc1cc(OCCCS(=O)[O-])ccc1-c1c(C)sc2cnc(Nc3cnn(C)c3)nc12
InChIInChI=1S/C21H23N5O4S2/c1-13-19(16-6-5-15(9-17(16)29-3)30-7-4-8-32(27)28)20-18(31-13)11-22-21(25-20)24-14-10-23-26(2)12-14/h5-6,9-12H,4,7-8H2,1-3H3,(H,27,28)(H,22,24,25)/p-1
InChIKeyASMBQUPEEWVMAK-UHFFFAOYSA-M
XLogP3.80
TPSA114.22 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.57
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-methoxy-4-[6-methyl-2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-7-yl]phenoxy]propane-1-sulfinate?
The IUPAC name of 3-[3-methoxy-4-[6-methyl-2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-7-yl]phenoxy]propane-1-sulfinate (CID 135256532) is 3-[3-methoxy-4-[6-methyl-2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-7-yl]phenoxy]propane-1-sulfinate.
What is the SMILES notation for 3-[3-methoxy-4-[6-methyl-2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-7-yl]phenoxy]propane-1-sulfinate?
The canonical SMILES for 3-[3-methoxy-4-[6-methyl-2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-7-yl]phenoxy]propane-1-sulfinate is COc1cc(OCCCS(=O)[O-])ccc1-c1c(C)sc2cnc(Nc3cnn(C)c3)nc12.
What is the InChIKey of 3-[3-methoxy-4-[6-methyl-2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-7-yl]phenoxy]propane-1-sulfinate?
The InChIKey is ASMBQUPEEWVMAK-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H23N5O4S2/c1-13-19(16-6-5-15(9-17(16)29-3)30-7-4-8-32(27)28)20-18(31-13)11-22-21(25-20)24-14-10-23-26(2)12-14/h5-6,9-12H,4,7-8H2,1-3H3,(H,27,28)(H,22,24,25)/p-1.
What are the key properties of 3-[3-methoxy-4-[6-methyl-2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-7-yl]phenoxy]propane-1-sulfinate?
3-[3-methoxy-4-[6-methyl-2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-7-yl]phenoxy]propane-1-sulfinate has a molecular weight of 472.57 g/mol, XLogP of 3.80, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-methoxy-4-[6-methyl-2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-7-yl]phenoxy]propane-1-sulfinate is sourced from PubChem (CID 135256532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).