7-[2-methoxy-4-(3-methylsulfonylpropoxy)phenyl]-6-methyl-N-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-2-amine

C22H25N5O4S2 — CID 126495628

IUPAC7-[2-methoxy-4-(3-methylsulfonylpropoxy)phenyl]-6-methyl-N-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-2-amine
SMILESCOc1cc(OCCCS(C)(=O)=O)ccc1-c1c(C)sc2cnc(Nc3cnn(C)c3)nc12
InChIInChI=1S/C22H25N5O4S2/c1-14-20(17-7-6-16(10-18(17)30-3)31-8-5-9-33(4,28)29)21-19(32-14)12-23-22(26-21)25-15-11-24-27(2)13-15/h6-7,10-13H,5,8-9H2,1-4H3,(H,23,25,26)
InChIKeyTUXQYKZGHCFITD-UHFFFAOYSA-N
MW487.61 g/mol
LogP3.97
Rot. Bonds9

About 7-[2-methoxy-4-(3-methylsulfonylpropoxy)phenyl]-6-methyl-N-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-2-amine

7-[2-methoxy-4-(3-methylsulfonylpropoxy)phenyl]-6-methyl-N-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-2-amine (PubChem CID 126495628) has the molecular formula C22H25N5O4S2 and a molecular weight of 487.61 g/mol. Its IUPAC name is 7-[2-methoxy-4-(3-methylsulfonylpropoxy)phenyl]-6-methyl-N-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-2-amine.

Molecular Properties

Compound Name7-[2-methoxy-4-(3-methylsulfonylpropoxy)phenyl]-6-methyl-N-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-2-amine
PubChem CID126495628
Molecular FormulaC22H25N5O4S2
Molecular Weight487.61 g/mol
Exact Mass487.13
IUPAC Name7-[2-methoxy-4-(3-methylsulfonylpropoxy)phenyl]-6-methyl-N-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-2-amine
SMILESCOc1cc(OCCCS(C)(=O)=O)ccc1-c1c(C)sc2cnc(Nc3cnn(C)c3)nc12
InChIInChI=1S/C22H25N5O4S2/c1-14-20(17-7-6-16(10-18(17)30-3)31-8-5-9-33(4,28)29)21-19(32-14)12-23-22(26-21)25-15-11-24-27(2)13-15/h6-7,10-13H,5,8-9H2,1-4H3,(H,23,25,26)
InChIKeyTUXQYKZGHCFITD-UHFFFAOYSA-N
XLogP3.97
TPSA108.23 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.61
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[2-methoxy-4-(3-methylsulfonylpropoxy)phenyl]-6-methyl-N-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-2-amine?
The IUPAC name of 7-[2-methoxy-4-(3-methylsulfonylpropoxy)phenyl]-6-methyl-N-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-2-amine (CID 126495628) is 7-[2-methoxy-4-(3-methylsulfonylpropoxy)phenyl]-6-methyl-N-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-2-amine.
What is the SMILES notation for 7-[2-methoxy-4-(3-methylsulfonylpropoxy)phenyl]-6-methyl-N-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-2-amine?
The canonical SMILES for 7-[2-methoxy-4-(3-methylsulfonylpropoxy)phenyl]-6-methyl-N-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-2-amine is COc1cc(OCCCS(C)(=O)=O)ccc1-c1c(C)sc2cnc(Nc3cnn(C)c3)nc12.
What is the InChIKey of 7-[2-methoxy-4-(3-methylsulfonylpropoxy)phenyl]-6-methyl-N-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-2-amine?
The InChIKey is TUXQYKZGHCFITD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O4S2/c1-14-20(17-7-6-16(10-18(17)30-3)31-8-5-9-33(4,28)29)21-19(32-14)12-23-22(26-21)25-15-11-24-27(2)13-15/h6-7,10-13H,5,8-9H2,1-4H3,(H,23,25,26).
What are the key properties of 7-[2-methoxy-4-(3-methylsulfonylpropoxy)phenyl]-6-methyl-N-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-2-amine?
7-[2-methoxy-4-(3-methylsulfonylpropoxy)phenyl]-6-methyl-N-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-2-amine has a molecular weight of 487.61 g/mol, XLogP of 3.97, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-methoxy-4-(3-methylsulfonylpropoxy)phenyl]-6-methyl-N-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-2-amine is sourced from PubChem (CID 126495628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).