3-[4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-6-methylthieno[3,2-d]pyrimidin-7-yl]-3-methoxyphenoxy]propane-1-sulfinate

C22H24N5O5S2- — CID 126495632

IUPAC3-[4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-6-methylthieno[3,2-d]pyrimidin-7-yl]-3-methoxyphenoxy]propane-1-sulfinate
SMILESCOc1cc(OCCCS(=O)[O-])ccc1-c1c(C)sc2cnc(Nc3cnn(CCO)c3)nc12
InChIInChI=1S/C22H25N5O5S2/c1-14-20(17-5-4-16(10-18(17)31-2)32-8-3-9-34(29)30)21-19(33-14)12-23-22(26-21)25-15-11-24-27(13-15)6-7-28/h4-5,10-13,28H,3,6-9H2,1-2H3,(H,29,30)(H,23,25,26)/p-1
InChIKeyZAXQHUOCIBZOAH-UHFFFAOYSA-M
MW502.60 g/mol
LogP3.26
Rot. Bonds11

About 3-[4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-6-methylthieno[3,2-d]pyrimidin-7-yl]-3-methoxyphenoxy]propane-1-sulfinate

3-[4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-6-methylthieno[3,2-d]pyrimidin-7-yl]-3-methoxyphenoxy]propane-1-sulfinate (PubChem CID 126495632) has the molecular formula C22H24N5O5S2- and a molecular weight of 502.60 g/mol. Its IUPAC name is 3-[4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-6-methylthieno[3,2-d]pyrimidin-7-yl]-3-methoxyphenoxy]propane-1-sulfinate.

Molecular Properties

Compound Name3-[4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-6-methylthieno[3,2-d]pyrimidin-7-yl]-3-methoxyphenoxy]propane-1-sulfinate
PubChem CID126495632
Molecular FormulaC22H24N5O5S2-
Molecular Weight502.60 g/mol
Exact Mass502.12
IUPAC Name3-[4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-6-methylthieno[3,2-d]pyrimidin-7-yl]-3-methoxyphenoxy]propane-1-sulfinate
SMILESCOc1cc(OCCCS(=O)[O-])ccc1-c1c(C)sc2cnc(Nc3cnn(CCO)c3)nc12
InChIInChI=1S/C22H25N5O5S2/c1-14-20(17-5-4-16(10-18(17)31-2)32-8-3-9-34(29)30)21-19(33-14)12-23-22(26-21)25-15-11-24-27(13-15)6-7-28/h4-5,10-13,28H,3,6-9H2,1-2H3,(H,29,30)(H,23,25,26)/p-1
InChIKeyZAXQHUOCIBZOAH-UHFFFAOYSA-M
XLogP3.26
TPSA134.45 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.60
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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-[4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-6-methylthieno[3,2-d]pyrimidin-7-yl]-3-methoxyphenoxy]propane-1-sulfinate?
The IUPAC name of 3-[4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-6-methylthieno[3,2-d]pyrimidin-7-yl]-3-methoxyphenoxy]propane-1-sulfinate (CID 126495632) is 3-[4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-6-methylthieno[3,2-d]pyrimidin-7-yl]-3-methoxyphenoxy]propane-1-sulfinate.
What is the SMILES notation for 3-[4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-6-methylthieno[3,2-d]pyrimidin-7-yl]-3-methoxyphenoxy]propane-1-sulfinate?
The canonical SMILES for 3-[4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-6-methylthieno[3,2-d]pyrimidin-7-yl]-3-methoxyphenoxy]propane-1-sulfinate is COc1cc(OCCCS(=O)[O-])ccc1-c1c(C)sc2cnc(Nc3cnn(CCO)c3)nc12.
What is the InChIKey of 3-[4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-6-methylthieno[3,2-d]pyrimidin-7-yl]-3-methoxyphenoxy]propane-1-sulfinate?
The InChIKey is ZAXQHUOCIBZOAH-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H25N5O5S2/c1-14-20(17-5-4-16(10-18(17)31-2)32-8-3-9-34(29)30)21-19(33-14)12-23-22(26-21)25-15-11-24-27(13-15)6-7-28/h4-5,10-13,28H,3,6-9H2,1-2H3,(H,29,30)(H,23,25,26)/p-1.
What are the key properties of 3-[4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-6-methylthieno[3,2-d]pyrimidin-7-yl]-3-methoxyphenoxy]propane-1-sulfinate?
3-[4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-6-methylthieno[3,2-d]pyrimidin-7-yl]-3-methoxyphenoxy]propane-1-sulfinate has a molecular weight of 502.60 g/mol, XLogP of 3.26, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-6-methylthieno[3,2-d]pyrimidin-7-yl]-3-methoxyphenoxy]propane-1-sulfinate is sourced from PubChem (CID 126495632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).