2-[6-methyl-4-oxo-5-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylthieno[2,3-d]pyrimidin-3-yl]-N-[(4-methylphenyl)methyl]acetamide

C25H27N7O4S2 — CID 46503380

IUPAC2-[6-methyl-4-oxo-5-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylthieno[2,3-d]pyrimidin-3-yl]-N-[(4-methylphenyl)methyl]acetamide
SMILESCc1ccc(CNC(=O)Cn2cnc3sc(C)c(S(=O)(=O)N4CCN(c5ncccn5)CC4)c3c2=O)cc1
InChIInChI=1S/C25H27N7O4S2/c1-17-4-6-19(7-5-17)14-28-20(33)15-31-16-29-23-21(24(31)34)22(18(2)37-23)38(35,36)32-12-10-30(11-13-32)25-26-8-3-9-27-25/h3-9,16H,10-15H2,1-2H3,(H,28,33)
InChIKeyBYYNEOOLFTVTFC-UHFFFAOYSA-N
MW553.67 g/mol
LogP1.69
Rot. Bonds7

About 2-[6-methyl-4-oxo-5-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylthieno[2,3-d]pyrimidin-3-yl]-N-[(4-methylphenyl)methyl]acetamide

2-[6-methyl-4-oxo-5-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylthieno[2,3-d]pyrimidin-3-yl]-N-[(4-methylphenyl)methyl]acetamide (PubChem CID 46503380) has the molecular formula C25H27N7O4S2 and a molecular weight of 553.67 g/mol. Its IUPAC name is 2-[6-methyl-4-oxo-5-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylthieno[2,3-d]pyrimidin-3-yl]-N-[(4-methylphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[6-methyl-4-oxo-5-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylthieno[2,3-d]pyrimidin-3-yl]-N-[(4-methylphenyl)methyl]acetamide
PubChem CID46503380
Molecular FormulaC25H27N7O4S2
Molecular Weight553.67 g/mol
Exact Mass553.16
IUPAC Name2-[6-methyl-4-oxo-5-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylthieno[2,3-d]pyrimidin-3-yl]-N-[(4-methylphenyl)methyl]acetamide
SMILESCc1ccc(CNC(=O)Cn2cnc3sc(C)c(S(=O)(=O)N4CCN(c5ncccn5)CC4)c3c2=O)cc1
InChIInChI=1S/C25H27N7O4S2/c1-17-4-6-19(7-5-17)14-28-20(33)15-31-16-29-23-21(24(31)34)22(18(2)37-23)38(35,36)32-12-10-30(11-13-32)25-26-8-3-9-27-25/h3-9,16H,10-15H2,1-2H3,(H,28,33)
InChIKeyBYYNEOOLFTVTFC-UHFFFAOYSA-N
XLogP1.69
TPSA130.39 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.67
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-[6-methyl-4-oxo-5-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylthieno[2,3-d]pyrimidin-3-yl]acetamide
CID 98190792
3-[2-(azepan-1-yl)-2-oxoethyl]-6-methyl-5-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylthieno[2,3-d]pyrimidin-4-one
CID 22427184
N-(3-methoxyphenyl)-2-[6-methyl-4-oxo-5-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylthieno[2,3-d]pyrimidin-3-yl]acetamide
CID 46246220
3-[2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-6-methyl-5-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylthieno[2,3-d]pyrimidin-4-one
CID 15987682
3-[2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl]-6-methyl-5-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylthieno[2,3-d]pyrimidin-4-one
CID 46246287
ethyl 1-[2-[6-methyl-4-oxo-5-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylthieno[2,3-d]pyrimidin-3-yl]acetyl]piperidine-3-carboxylate
CID 46246243
N-butyl-2-[6-methyl-5-(4-methylpiperidin-1-yl)sulfonyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 4137612
N-cycloheptyl-2-(6-methyl-4-oxo-5-piperidin-1-ylsulfonylthieno[2,3-d]pyrimidin-3-yl)acetamide
CID 4050762
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(6-methyl-5-morpholin-4-ylsulfonyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
CID 3592262
N-(2-bromo-4-methylphenyl)-2-[6-methyl-5-(4-methylpiperidin-1-yl)sulfonyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 4059269
2-[5-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 4250141
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[6-methyl-5-(4-methylpiperidin-1-yl)sulfonyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 4065692

Frequently Asked Questions

What is the IUPAC name of 2-[6-methyl-4-oxo-5-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylthieno[2,3-d]pyrimidin-3-yl]-N-[(4-methylphenyl)methyl]acetamide?
The IUPAC name of 2-[6-methyl-4-oxo-5-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylthieno[2,3-d]pyrimidin-3-yl]-N-[(4-methylphenyl)methyl]acetamide (CID 46503380) is 2-[6-methyl-4-oxo-5-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylthieno[2,3-d]pyrimidin-3-yl]-N-[(4-methylphenyl)methyl]acetamide.
What is the SMILES notation for 2-[6-methyl-4-oxo-5-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylthieno[2,3-d]pyrimidin-3-yl]-N-[(4-methylphenyl)methyl]acetamide?
The canonical SMILES for 2-[6-methyl-4-oxo-5-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylthieno[2,3-d]pyrimidin-3-yl]-N-[(4-methylphenyl)methyl]acetamide is Cc1ccc(CNC(=O)Cn2cnc3sc(C)c(S(=O)(=O)N4CCN(c5ncccn5)CC4)c3c2=O)cc1.
What is the InChIKey of 2-[6-methyl-4-oxo-5-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylthieno[2,3-d]pyrimidin-3-yl]-N-[(4-methylphenyl)methyl]acetamide?
The InChIKey is BYYNEOOLFTVTFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N7O4S2/c1-17-4-6-19(7-5-17)14-28-20(33)15-31-16-29-23-21(24(31)34)22(18(2)37-23)38(35,36)32-12-10-30(11-13-32)25-26-8-3-9-27-25/h3-9,16H,10-15H2,1-2H3,(H,28,33).
What are the key properties of 2-[6-methyl-4-oxo-5-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylthieno[2,3-d]pyrimidin-3-yl]-N-[(4-methylphenyl)methyl]acetamide?
2-[6-methyl-4-oxo-5-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylthieno[2,3-d]pyrimidin-3-yl]-N-[(4-methylphenyl)methyl]acetamide has a molecular weight of 553.67 g/mol, XLogP of 1.69, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-methyl-4-oxo-5-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylthieno[2,3-d]pyrimidin-3-yl]-N-[(4-methylphenyl)methyl]acetamide is sourced from PubChem (CID 46503380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).