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

C25H28N6O2S2 — CID 90466550

IUPAC3-[2-[4-(4-ethylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-7-yl]-N-methylbenzenesulfonamide
SMILESCCN1CCN(c2ccc(Nc3ncc4scc(-c5cccc(S(=O)(=O)NC)c5)c4n3)cc2)CC1
InChIInChI=1S/C25H28N6O2S2/c1-3-30-11-13-31(14-12-30)20-9-7-19(8-10-20)28-25-27-16-23-24(29-25)22(17-34-23)18-5-4-6-21(15-18)35(32,33)26-2/h4-10,15-17,26H,3,11-14H2,1-2H3,(H,27,28,29)
InChIKeyDNTSGZHVTREICV-UHFFFAOYSA-N
MW508.67 g/mol
LogP4.15
Rot. Bonds7

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

3-[2-[4-(4-ethylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-7-yl]-N-methylbenzenesulfonamide (PubChem CID 90466550) has the molecular formula C25H28N6O2S2 and a molecular weight of 508.67 g/mol. Its IUPAC name is 3-[2-[4-(4-ethylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-7-yl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-[2-[4-(4-ethylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-7-yl]-N-methylbenzenesulfonamide
PubChem CID90466550
Molecular FormulaC25H28N6O2S2
Molecular Weight508.67 g/mol
Exact Mass508.17
IUPAC Name3-[2-[4-(4-ethylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-7-yl]-N-methylbenzenesulfonamide
SMILESCCN1CCN(c2ccc(Nc3ncc4scc(-c5cccc(S(=O)(=O)NC)c5)c4n3)cc2)CC1
InChIInChI=1S/C25H28N6O2S2/c1-3-30-11-13-31(14-12-30)20-9-7-19(8-10-20)28-25-27-16-23-24(29-25)22(17-34-23)18-5-4-6-21(15-18)35(32,33)26-2/h4-10,15-17,26H,3,11-14H2,1-2H3,(H,27,28,29)
InChIKeyDNTSGZHVTREICV-UHFFFAOYSA-N
XLogP4.15
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 ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[2-[4-(4-ethylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide
CID 90466261
N-[3-[2-(4-morpholin-4-ylanilino)thieno[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide
CID 42629191
5-(6-(3-(Methylsulfonyl)phenyl)-4-morpholinothieno[3,2-d]pyrimidin-2-yl)pyrimidin-2-amine
CID 46865531
5-(7-Methyl-6-(3-(methylsulfonyl)phenyl)-4-morpholinothieno[3,2-d]pyrimidin-2-yl)pyrimidin-2-amine
CID 46886375
Flt3-IN-17
CID 164627080
4-[2-(1-methylpiperidin-4-yl)-4-(3-methylsulfonylphenyl)-1,3-thiazol-5-yl]-N-(4-piperazin-1-ylphenyl)pyrimidin-2-amine
CID 145990035
N-[4-(4-ethylpiperazin-1-yl)phenyl]-7-phenylthieno[3,2-d]pyrimidin-2-amine
CID 164609501
N-[4-(4-ethylpiperazin-1-yl)phenyl]-7-(3-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-2-amine
CID 164609988
N-[4-(4-ethylpiperazin-1-yl)phenyl]-7-(3-nitrophenyl)thieno[3,2-d]pyrimidin-2-amine
CID 164613165
N-[4-(4-ethylpiperazin-1-yl)phenyl]-7-pyridin-2-ylthieno[3,2-d]pyrimidin-2-amine
CID 164616904
N-[3-[2-[4-(4-ethylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-7-yl]phenyl]-N-methylmethanesulfonamide
CID 164620447
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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(4-ethylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-7-yl]-N-methylbenzenesulfonamide?
The IUPAC name of 3-[2-[4-(4-ethylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-7-yl]-N-methylbenzenesulfonamide (CID 90466550) is 3-[2-[4-(4-ethylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-7-yl]-N-methylbenzenesulfonamide.
What is the SMILES notation for 3-[2-[4-(4-ethylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-7-yl]-N-methylbenzenesulfonamide?
The canonical SMILES for 3-[2-[4-(4-ethylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-7-yl]-N-methylbenzenesulfonamide is CCN1CCN(c2ccc(Nc3ncc4scc(-c5cccc(S(=O)(=O)NC)c5)c4n3)cc2)CC1.
What is the InChIKey of 3-[2-[4-(4-ethylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-7-yl]-N-methylbenzenesulfonamide?
The InChIKey is DNTSGZHVTREICV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O2S2/c1-3-30-11-13-31(14-12-30)20-9-7-19(8-10-20)28-25-27-16-23-24(29-25)22(17-34-23)18-5-4-6-21(15-18)35(32,33)26-2/h4-10,15-17,26H,3,11-14H2,1-2H3,(H,27,28,29).
What are the key properties of 3-[2-[4-(4-ethylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-7-yl]-N-methylbenzenesulfonamide?
3-[2-[4-(4-ethylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-7-yl]-N-methylbenzenesulfonamide has a molecular weight of 508.67 g/mol, XLogP of 4.15, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(4-ethylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-7-yl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 90466550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).