[2-(2,3-dimethylanilino)phenyl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone

C25H25N5OS — CID 112815437

IUPAC[2-(2,3-dimethylanilino)phenyl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone
SMILESCc1cccc(Nc2ccccc2C(=O)N2CCN(c3ncnc4sccc34)CC2)c1C
InChIInChI=1S/C25H25N5OS/c1-17-6-5-9-21(18(17)2)28-22-8-4-3-7-19(22)25(31)30-13-11-29(12-14-30)23-20-10-15-32-24(20)27-16-26-23/h3-10,15-16,28H,11-14H2,1-2H3
InChIKeyATZCGWFBKPYTNQ-UHFFFAOYSA-N
MW443.58 g/mol
LogP5.01
Rot. Bonds4

About [2-(2,3-dimethylanilino)phenyl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone

[2-(2,3-dimethylanilino)phenyl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone (PubChem CID 112815437) has the molecular formula C25H25N5OS and a molecular weight of 443.58 g/mol. Its IUPAC name is [2-(2,3-dimethylanilino)phenyl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[2-(2,3-dimethylanilino)phenyl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone
PubChem CID112815437
Molecular FormulaC25H25N5OS
Molecular Weight443.58 g/mol
Exact Mass443.18
IUPAC Name[2-(2,3-dimethylanilino)phenyl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone
SMILESCc1cccc(Nc2ccccc2C(=O)N2CCN(c3ncnc4sccc34)CC2)c1C
InChIInChI=1S/C25H25N5OS/c1-17-6-5-9-21(18(17)2)28-22-8-4-3-7-19(22)25(31)30-13-11-29(12-14-30)23-20-10-15-32-24(20)27-16-26-23/h3-10,15-16,28H,11-14H2,1-2H3
InChIKeyATZCGWFBKPYTNQ-UHFFFAOYSA-N
XLogP5.01
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.58
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-(2,3-dimethylanilino)phenyl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-methylphenyl)-[2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazine-1-carbonyl)phenyl]methanone
CID 112814695
(4-methylphenyl)-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone
CID 20849648
bis(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone
CID 174973437
2-[2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazine-1-carbonyl)phenyl]benzonitrile
CID 112815442
[2-[(4-chlorophenyl)methoxy]phenyl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone
CID 112813345
(2-methylphenyl)-[4-(6-methylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone
CID 39072836
5-(4-thieno[2,3-d]pyrimidin-4-ylpiperazine-1-carbonyl)pyrazine-2-carboxylic acid
CID 120684892
[1-(4-methylphenyl)-3-phenylpyrazol-4-yl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone
CID 112814568
(2-anilinophenyl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
CID 27259352
N-[(2-methylphenyl)methyl]-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propanamide
CID 86923369
N-(2,3-dimethylphenyl)thieno[2,3-d]pyrimidin-4-amine
CID 8934299
[2-[(2,4-dichlorophenyl)methoxy]phenyl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone
CID 112814460

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dimethylanilino)phenyl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone?
The IUPAC name of [2-(2,3-dimethylanilino)phenyl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone (CID 112815437) is [2-(2,3-dimethylanilino)phenyl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [2-(2,3-dimethylanilino)phenyl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone?
The canonical SMILES for [2-(2,3-dimethylanilino)phenyl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone is Cc1cccc(Nc2ccccc2C(=O)N2CCN(c3ncnc4sccc34)CC2)c1C.
What is the InChIKey of [2-(2,3-dimethylanilino)phenyl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone?
The InChIKey is ATZCGWFBKPYTNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5OS/c1-17-6-5-9-21(18(17)2)28-22-8-4-3-7-19(22)25(31)30-13-11-29(12-14-30)23-20-10-15-32-24(20)27-16-26-23/h3-10,15-16,28H,11-14H2,1-2H3.
What are the key properties of [2-(2,3-dimethylanilino)phenyl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone?
[2-(2,3-dimethylanilino)phenyl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone has a molecular weight of 443.58 g/mol, XLogP of 5.01, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dimethylanilino)phenyl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 112815437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).