7-(2-methoxy-4-methylsulfanylphenyl)-6-methyl-N-(1-piperidin-4-ylpyrazol-4-yl)thieno[3,2-d]pyrimidin-2-amine

C23H26N6OS2 — CID 135266690

IUPAC7-(2-methoxy-4-methylsulfanylphenyl)-6-methyl-N-(1-piperidin-4-ylpyrazol-4-yl)thieno[3,2-d]pyrimidin-2-amine
SMILESCOc1cc(SC)ccc1-c1c(C)sc2cnc(Nc3cnn(C4CCNCC4)c3)nc12
InChIInChI=1S/C23H26N6OS2/c1-14-21(18-5-4-17(31-3)10-19(18)30-2)22-20(32-14)12-25-23(28-22)27-15-11-26-29(13-15)16-6-8-24-9-7-16/h4-5,10-13,16,24H,6-9H2,1-3H3,(H,25,27,28)
InChIKeyODVKGQNRCNUQGD-UHFFFAOYSA-N
MW466.64 g/mol
LogP5.26
Rot. Bonds6

About 7-(2-methoxy-4-methylsulfanylphenyl)-6-methyl-N-(1-piperidin-4-ylpyrazol-4-yl)thieno[3,2-d]pyrimidin-2-amine

7-(2-methoxy-4-methylsulfanylphenyl)-6-methyl-N-(1-piperidin-4-ylpyrazol-4-yl)thieno[3,2-d]pyrimidin-2-amine (PubChem CID 135266690) has the molecular formula C23H26N6OS2 and a molecular weight of 466.64 g/mol. Its IUPAC name is 7-(2-methoxy-4-methylsulfanylphenyl)-6-methyl-N-(1-piperidin-4-ylpyrazol-4-yl)thieno[3,2-d]pyrimidin-2-amine.

Molecular Properties

Compound Name7-(2-methoxy-4-methylsulfanylphenyl)-6-methyl-N-(1-piperidin-4-ylpyrazol-4-yl)thieno[3,2-d]pyrimidin-2-amine
PubChem CID135266690
Molecular FormulaC23H26N6OS2
Molecular Weight466.64 g/mol
Exact Mass466.16
IUPAC Name7-(2-methoxy-4-methylsulfanylphenyl)-6-methyl-N-(1-piperidin-4-ylpyrazol-4-yl)thieno[3,2-d]pyrimidin-2-amine
SMILESCOc1cc(SC)ccc1-c1c(C)sc2cnc(Nc3cnn(C4CCNCC4)c3)nc12
InChIInChI=1S/C23H26N6OS2/c1-14-21(18-5-4-17(31-3)10-19(18)30-2)22-20(32-14)12-25-23(28-22)27-15-11-26-29(13-15)16-6-8-24-9-7-16/h4-5,10-13,16,24H,6-9H2,1-3H3,(H,25,27,28)
InChIKeyODVKGQNRCNUQGD-UHFFFAOYSA-N
XLogP5.26
TPSA76.89 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.64
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 7-(2-methoxy-4-methylsulfanylphenyl)-6-methyl-N-(1-piperidin-4-ylpyrazol-4-yl)thieno[3,2-d]pyrimidin-2-amine?
The IUPAC name of 7-(2-methoxy-4-methylsulfanylphenyl)-6-methyl-N-(1-piperidin-4-ylpyrazol-4-yl)thieno[3,2-d]pyrimidin-2-amine (CID 135266690) is 7-(2-methoxy-4-methylsulfanylphenyl)-6-methyl-N-(1-piperidin-4-ylpyrazol-4-yl)thieno[3,2-d]pyrimidin-2-amine.
What is the SMILES notation for 7-(2-methoxy-4-methylsulfanylphenyl)-6-methyl-N-(1-piperidin-4-ylpyrazol-4-yl)thieno[3,2-d]pyrimidin-2-amine?
The canonical SMILES for 7-(2-methoxy-4-methylsulfanylphenyl)-6-methyl-N-(1-piperidin-4-ylpyrazol-4-yl)thieno[3,2-d]pyrimidin-2-amine is COc1cc(SC)ccc1-c1c(C)sc2cnc(Nc3cnn(C4CCNCC4)c3)nc12.
What is the InChIKey of 7-(2-methoxy-4-methylsulfanylphenyl)-6-methyl-N-(1-piperidin-4-ylpyrazol-4-yl)thieno[3,2-d]pyrimidin-2-amine?
The InChIKey is ODVKGQNRCNUQGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6OS2/c1-14-21(18-5-4-17(31-3)10-19(18)30-2)22-20(32-14)12-25-23(28-22)27-15-11-26-29(13-15)16-6-8-24-9-7-16/h4-5,10-13,16,24H,6-9H2,1-3H3,(H,25,27,28).
What are the key properties of 7-(2-methoxy-4-methylsulfanylphenyl)-6-methyl-N-(1-piperidin-4-ylpyrazol-4-yl)thieno[3,2-d]pyrimidin-2-amine?
7-(2-methoxy-4-methylsulfanylphenyl)-6-methyl-N-(1-piperidin-4-ylpyrazol-4-yl)thieno[3,2-d]pyrimidin-2-amine has a molecular weight of 466.64 g/mol, XLogP of 5.26, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-methoxy-4-methylsulfanylphenyl)-6-methyl-N-(1-piperidin-4-ylpyrazol-4-yl)thieno[3,2-d]pyrimidin-2-amine is sourced from PubChem (CID 135266690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).