N-[3-[2-[4-(4-ethylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide

C25H28N6O2S2 — CID 90466261

IUPACN-[3-[2-[4-(4-ethylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide
SMILESCCN1CCN(c2ccc(Nc3ncc4scc(-c5cccc(NS(C)(=O)=O)c5)c4n3)cc2)CC1
InChIInChI=1S/C25H28N6O2S2/c1-3-30-11-13-31(14-12-30)21-9-7-19(8-10-21)27-25-26-16-23-24(28-25)22(17-34-23)18-5-4-6-20(15-18)29-35(2,32)33/h4-10,15-17,29H,3,11-14H2,1-2H3,(H,26,27,28)
InChIKeyMQMVBXQAIMTOTQ-UHFFFAOYSA-N
MW508.67 g/mol
LogP4.62
Rot. Bonds7

About N-[3-[2-[4-(4-ethylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide

N-[3-[2-[4-(4-ethylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide (PubChem CID 90466261) has the molecular formula C25H28N6O2S2 and a molecular weight of 508.67 g/mol. Its IUPAC name is N-[3-[2-[4-(4-ethylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[2-[4-(4-ethylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide
PubChem CID90466261
Molecular FormulaC25H28N6O2S2
Molecular Weight508.67 g/mol
Exact Mass508.17
IUPAC NameN-[3-[2-[4-(4-ethylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide
SMILESCCN1CCN(c2ccc(Nc3ncc4scc(-c5cccc(NS(C)(=O)=O)c5)c4n3)cc2)CC1
InChIInChI=1S/C25H28N6O2S2/c1-3-30-11-13-31(14-12-30)21-9-7-19(8-10-21)27-25-26-16-23-24(28-25)22(17-34-23)18-5-4-6-20(15-18)29-35(2,32)33/h4-10,15-17,29H,3,11-14H2,1-2H3,(H,26,27,28)
InChIKeyMQMVBXQAIMTOTQ-UHFFFAOYSA-N
XLogP4.62
TPSA90.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.67
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze N-[3-[2-[4-(4-ethylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide 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

N-[3-[2-(4-morpholin-4-ylanilino)thieno[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide
CID 42629191
7-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-[4-(4-ethylpiperazin-1-yl)phenyl]thieno[3,2-d]pyrimidin-2-amine
CID 164620981
N-[3-[2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]thieno[3,2-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide
CID 149441219
N-[3-[4-deuterio-5-methyl-2-(4-morpholin-4-ylanilino)pyrrolo[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide
CID 175768601
N-[3-(4-ethylpiperazin-1-yl)phenyl]methanesulfonamide
CID 91137331
N-[3-[2-(3-methoxy-4-piperazin-1-ylanilino)thieno[3,2-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide
CID 153465817
N-[4-(4-ethylpiperazin-1-yl)phenyl]-8-(2-fluorophenyl)quinazolin-2-amine
CID 141446254
3-[2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]thieno[3,2-d]pyrimidin-7-yl]-N-methylbenzenesulfonamide
CID 52931896
4-[4-[[7-[4-[(sulfinoamino)methyl]phenyl]thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]morpholine
CID 146619869
N-[3-[2-[[3-methyl-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]thieno[3,2-d]pyrimidin-7-yl]phenyl]prop-2-enamide
CID 58407985
4-N-(1,3-benzothiazol-5-yl)-5-bromo-2-N-[4-(4-ethylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 91036521
4-[2-[3-(4-ethylpiperazin-1-yl)anilino]quinazolin-8-yl]benzamide
CID 145226202

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[4-(4-ethylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[3-[2-[4-(4-ethylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide (CID 90466261) is N-[3-[2-[4-(4-ethylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[2-[4-(4-ethylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-[2-[4-(4-ethylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide is CCN1CCN(c2ccc(Nc3ncc4scc(-c5cccc(NS(C)(=O)=O)c5)c4n3)cc2)CC1.
What is the InChIKey of N-[3-[2-[4-(4-ethylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide?
The InChIKey is MQMVBXQAIMTOTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O2S2/c1-3-30-11-13-31(14-12-30)21-9-7-19(8-10-21)27-25-26-16-23-24(28-25)22(17-34-23)18-5-4-6-20(15-18)29-35(2,32)33/h4-10,15-17,29H,3,11-14H2,1-2H3,(H,26,27,28).
What are the key properties of N-[3-[2-[4-(4-ethylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide?
N-[3-[2-[4-(4-ethylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide has a molecular weight of 508.67 g/mol, XLogP of 4.62, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[4-(4-ethylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 90466261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).