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

C23H26N6O3S2 — CID 126495649

IUPAC7-(2-methoxy-4-methylsulfonylphenyl)-6-methyl-N-(1-piperidin-4-ylpyrazol-4-yl)thieno[3,2-d]pyrimidin-2-amine
SMILESCOc1cc(S(C)(=O)=O)ccc1-c1c(C)sc2cnc(Nc3cnn(C4CCNCC4)c3)nc12
InChIInChI=1S/C23H26N6O3S2/c1-14-21(18-5-4-17(34(3,30)31)10-19(18)32-2)22-20(33-14)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)
InChIKeyZDLIZXRCOIOZDJ-UHFFFAOYSA-N
MW498.63 g/mol
LogP3.94
Rot. Bonds6

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

7-(2-methoxy-4-methylsulfonylphenyl)-6-methyl-N-(1-piperidin-4-ylpyrazol-4-yl)thieno[3,2-d]pyrimidin-2-amine (PubChem CID 126495649) has the molecular formula C23H26N6O3S2 and a molecular weight of 498.63 g/mol. Its IUPAC name is 7-(2-methoxy-4-methylsulfonylphenyl)-6-methyl-N-(1-piperidin-4-ylpyrazol-4-yl)thieno[3,2-d]pyrimidin-2-amine.

Molecular Properties

Compound Name7-(2-methoxy-4-methylsulfonylphenyl)-6-methyl-N-(1-piperidin-4-ylpyrazol-4-yl)thieno[3,2-d]pyrimidin-2-amine
PubChem CID126495649
Molecular FormulaC23H26N6O3S2
Molecular Weight498.63 g/mol
Exact Mass498.15
IUPAC Name7-(2-methoxy-4-methylsulfonylphenyl)-6-methyl-N-(1-piperidin-4-ylpyrazol-4-yl)thieno[3,2-d]pyrimidin-2-amine
SMILESCOc1cc(S(C)(=O)=O)ccc1-c1c(C)sc2cnc(Nc3cnn(C4CCNCC4)c3)nc12
InChIInChI=1S/C23H26N6O3S2/c1-14-21(18-5-4-17(34(3,30)31)10-19(18)32-2)22-20(33-14)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)
InChIKeyZDLIZXRCOIOZDJ-UHFFFAOYSA-N
XLogP3.94
TPSA111.03 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.63
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 7-(2-methoxy-4-methylsulfonylphenyl)-6-methyl-N-(1-piperidin-4-ylpyrazol-4-yl)thieno[3,2-d]pyrimidin-2-amine?
The IUPAC name of 7-(2-methoxy-4-methylsulfonylphenyl)-6-methyl-N-(1-piperidin-4-ylpyrazol-4-yl)thieno[3,2-d]pyrimidin-2-amine (CID 126495649) is 7-(2-methoxy-4-methylsulfonylphenyl)-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-methylsulfonylphenyl)-6-methyl-N-(1-piperidin-4-ylpyrazol-4-yl)thieno[3,2-d]pyrimidin-2-amine?
The canonical SMILES for 7-(2-methoxy-4-methylsulfonylphenyl)-6-methyl-N-(1-piperidin-4-ylpyrazol-4-yl)thieno[3,2-d]pyrimidin-2-amine is COc1cc(S(C)(=O)=O)ccc1-c1c(C)sc2cnc(Nc3cnn(C4CCNCC4)c3)nc12.
What is the InChIKey of 7-(2-methoxy-4-methylsulfonylphenyl)-6-methyl-N-(1-piperidin-4-ylpyrazol-4-yl)thieno[3,2-d]pyrimidin-2-amine?
The InChIKey is ZDLIZXRCOIOZDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O3S2/c1-14-21(18-5-4-17(34(3,30)31)10-19(18)32-2)22-20(33-14)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-methylsulfonylphenyl)-6-methyl-N-(1-piperidin-4-ylpyrazol-4-yl)thieno[3,2-d]pyrimidin-2-amine?
7-(2-methoxy-4-methylsulfonylphenyl)-6-methyl-N-(1-piperidin-4-ylpyrazol-4-yl)thieno[3,2-d]pyrimidin-2-amine has a molecular weight of 498.63 g/mol, XLogP of 3.94, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-methoxy-4-methylsulfonylphenyl)-6-methyl-N-(1-piperidin-4-ylpyrazol-4-yl)thieno[3,2-d]pyrimidin-2-amine is sourced from PubChem (CID 126495649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).