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

C26H30N6O2S2 — CID 164620447

IUPACN-[3-[2-[4-(4-ethylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-7-yl]phenyl]-N-methylmethanesulfonamide
SMILESCCN1CCN(c2ccc(Nc3ncc4scc(-c5cccc(N(C)S(C)(=O)=O)c5)c4n3)cc2)CC1
InChIInChI=1S/C26H30N6O2S2/c1-4-31-12-14-32(15-13-31)21-10-8-20(9-11-21)28-26-27-17-24-25(29-26)23(18-35-24)19-6-5-7-22(16-19)30(2)36(3,33)34/h5-11,16-18H,4,12-15H2,1-3H3,(H,27,28,29)
InChIKeySEXHGQMRKQDDEO-UHFFFAOYSA-N
MW522.70 g/mol
LogP4.64
Rot. Bonds7

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

N-[3-[2-[4-(4-ethylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-7-yl]phenyl]-N-methylmethanesulfonamide (PubChem CID 164620447) has the molecular formula C26H30N6O2S2 and a molecular weight of 522.70 g/mol. Its IUPAC name is N-[3-[2-[4-(4-ethylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-7-yl]phenyl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[3-[2-[4-(4-ethylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-7-yl]phenyl]-N-methylmethanesulfonamide
PubChem CID164620447
Molecular FormulaC26H30N6O2S2
Molecular Weight522.70 g/mol
Exact Mass522.19
IUPAC NameN-[3-[2-[4-(4-ethylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-7-yl]phenyl]-N-methylmethanesulfonamide
SMILESCCN1CCN(c2ccc(Nc3ncc4scc(-c5cccc(N(C)S(C)(=O)=O)c5)c4n3)cc2)CC1
InChIInChI=1S/C26H30N6O2S2/c1-4-31-12-14-32(15-13-31)21-10-8-20(9-11-21)28-26-27-17-24-25(29-26)23(18-35-24)19-6-5-7-22(16-19)30(2)36(3,33)34/h5-11,16-18H,4,12-15H2,1-3H3,(H,27,28,29)
InChIKeySEXHGQMRKQDDEO-UHFFFAOYSA-N
XLogP4.64
TPSA81.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.70
LogP ≤ 54.64
H-Bond Donors ≤ 51
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
1-(4-(4-Amino-7-(pyrimidin-5-yl)thieno[3,2-c]pyridin-3-yl)phenyl)-3-m-tolylurea
CID 11430894
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
3-[2-[4-(4-ethylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-7-yl]-N-methylbenzenesulfonamide
CID 90466550
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
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 N-[3-[2-[4-(4-ethylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-7-yl]phenyl]-N-methylmethanesulfonamide?
The IUPAC name of N-[3-[2-[4-(4-ethylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-7-yl]phenyl]-N-methylmethanesulfonamide (CID 164620447) is N-[3-[2-[4-(4-ethylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-7-yl]phenyl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[3-[2-[4-(4-ethylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-7-yl]phenyl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[3-[2-[4-(4-ethylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-7-yl]phenyl]-N-methylmethanesulfonamide is CCN1CCN(c2ccc(Nc3ncc4scc(-c5cccc(N(C)S(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]-N-methylmethanesulfonamide?
The InChIKey is SEXHGQMRKQDDEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O2S2/c1-4-31-12-14-32(15-13-31)21-10-8-20(9-11-21)28-26-27-17-24-25(29-26)23(18-35-24)19-6-5-7-22(16-19)30(2)36(3,33)34/h5-11,16-18H,4,12-15H2,1-3H3,(H,27,28,29).
What are the key properties of N-[3-[2-[4-(4-ethylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-7-yl]phenyl]-N-methylmethanesulfonamide?
N-[3-[2-[4-(4-ethylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-7-yl]phenyl]-N-methylmethanesulfonamide has a molecular weight of 522.70 g/mol, XLogP of 4.64, 7 rotatable bonds, 1 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]-N-methylmethanesulfonamide is sourced from PubChem (CID 164620447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).