2-(3,5-dimethyl-4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)-N-[2-[methyl(methylsulfonyl)amino]phenyl]acetamide

C22H28N6O3S2 — CID 91343933

IUPAC2-(3,5-dimethyl-4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)-N-[2-[methyl(methylsulfonyl)amino]phenyl]acetamide
SMILESCC1CN(CC(=O)Nc2ccccc2N(C)S(C)(=O)=O)CC(C)N1c1ncnc2sccc12
InChIInChI=1S/C22H28N6O3S2/c1-15-11-27(12-16(2)28(15)21-17-9-10-32-22(17)24-14-23-21)13-20(29)25-18-7-5-6-8-19(18)26(3)33(4,30)31/h5-10,14-16H,11-13H2,1-4H3,(H,25,29)
InChIKeyIXRBGSRMLCKKLS-UHFFFAOYSA-N
MW488.64 g/mol
LogP2.62
Rot. Bonds6

About 2-(3,5-dimethyl-4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)-N-[2-[methyl(methylsulfonyl)amino]phenyl]acetamide

2-(3,5-dimethyl-4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)-N-[2-[methyl(methylsulfonyl)amino]phenyl]acetamide (PubChem CID 91343933) has the molecular formula C22H28N6O3S2 and a molecular weight of 488.64 g/mol. Its IUPAC name is 2-(3,5-dimethyl-4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)-N-[2-[methyl(methylsulfonyl)amino]phenyl]acetamide.

Molecular Properties

Compound Name2-(3,5-dimethyl-4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)-N-[2-[methyl(methylsulfonyl)amino]phenyl]acetamide
PubChem CID91343933
Molecular FormulaC22H28N6O3S2
Molecular Weight488.64 g/mol
Exact Mass488.17
IUPAC Name2-(3,5-dimethyl-4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)-N-[2-[methyl(methylsulfonyl)amino]phenyl]acetamide
SMILESCC1CN(CC(=O)Nc2ccccc2N(C)S(C)(=O)=O)CC(C)N1c1ncnc2sccc12
InChIInChI=1S/C22H28N6O3S2/c1-15-11-27(12-16(2)28(15)21-17-9-10-32-22(17)24-14-23-21)13-20(29)25-18-7-5-6-8-19(18)26(3)33(4,30)31/h5-10,14-16H,11-13H2,1-4H3,(H,25,29)
InChIKeyIXRBGSRMLCKKLS-UHFFFAOYSA-N
XLogP2.62
TPSA98.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.64
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)-N-[2-[methyl(methylsulfonyl)amino]phenyl]acetamide?
The IUPAC name of 2-(3,5-dimethyl-4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)-N-[2-[methyl(methylsulfonyl)amino]phenyl]acetamide (CID 91343933) is 2-(3,5-dimethyl-4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)-N-[2-[methyl(methylsulfonyl)amino]phenyl]acetamide.
What is the SMILES notation for 2-(3,5-dimethyl-4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)-N-[2-[methyl(methylsulfonyl)amino]phenyl]acetamide?
The canonical SMILES for 2-(3,5-dimethyl-4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)-N-[2-[methyl(methylsulfonyl)amino]phenyl]acetamide is CC1CN(CC(=O)Nc2ccccc2N(C)S(C)(=O)=O)CC(C)N1c1ncnc2sccc12.
What is the InChIKey of 2-(3,5-dimethyl-4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)-N-[2-[methyl(methylsulfonyl)amino]phenyl]acetamide?
The InChIKey is IXRBGSRMLCKKLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O3S2/c1-15-11-27(12-16(2)28(15)21-17-9-10-32-22(17)24-14-23-21)13-20(29)25-18-7-5-6-8-19(18)26(3)33(4,30)31/h5-10,14-16H,11-13H2,1-4H3,(H,25,29).
What are the key properties of 2-(3,5-dimethyl-4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)-N-[2-[methyl(methylsulfonyl)amino]phenyl]acetamide?
2-(3,5-dimethyl-4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)-N-[2-[methyl(methylsulfonyl)amino]phenyl]acetamide has a molecular weight of 488.64 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)-N-[2-[methyl(methylsulfonyl)amino]phenyl]acetamide is sourced from PubChem (CID 91343933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).