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

C27H30N6O2S2 — CID 164620981

IUPAC7-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-[4-(4-ethylpiperazin-1-yl)phenyl]thieno[3,2-d]pyrimidin-2-amine
SMILESCCN1CCN(c2ccc(Nc3ncc4scc(-c5cccc(N6CCCS6(=O)=O)c5)c4n3)cc2)CC1
InChIInChI=1S/C27H30N6O2S2/c1-2-31-12-14-32(15-13-31)22-9-7-21(8-10-22)29-27-28-18-25-26(30-27)24(19-36-25)20-5-3-6-23(17-20)33-11-4-16-37(33,34)35/h3,5-10,17-19H,2,4,11-16H2,1H3,(H,28,29,30)
InChIKeyGHCSYNVJDJYJNG-UHFFFAOYSA-N
MW534.71 g/mol
LogP4.78
Rot. Bonds6

About 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

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 (PubChem CID 164620981) has the molecular formula C27H30N6O2S2 and a molecular weight of 534.71 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-[4-(4-ethylpiperazin-1-yl)phenyl]thieno[3,2-d]pyrimidin-2-amine
PubChem CID164620981
Molecular FormulaC27H30N6O2S2
Molecular Weight534.71 g/mol
Exact Mass534.19
IUPAC Name7-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-[4-(4-ethylpiperazin-1-yl)phenyl]thieno[3,2-d]pyrimidin-2-amine
SMILESCCN1CCN(c2ccc(Nc3ncc4scc(-c5cccc(N6CCCS6(=O)=O)c5)c4n3)cc2)CC1
InChIInChI=1S/C27H30N6O2S2/c1-2-31-12-14-32(15-13-31)22-9-7-21(8-10-22)29-27-28-18-25-26(30-27)24(19-36-25)20-5-3-6-23(17-20)33-11-4-16-37(33,34)35/h3,5-10,17-19H,2,4,11-16H2,1H3,(H,28,29,30)
InChIKeyGHCSYNVJDJYJNG-UHFFFAOYSA-N
XLogP4.78
TPSA81.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.71
LogP ≤ 54.78
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
N-[3-[2-(4-morpholin-4-ylanilino)thieno[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide
CID 42629191
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-[4-(4-ethylpiperazin-1-yl)phenyl]-8-(2-fluorophenyl)quinazolin-2-amine
CID 141446254
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
N-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methyl]-5-methylpyrimidin-2-amine
CID 133471842
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
2-N-[4-(4-ethylpiperazin-1-yl)phenyl]-4-N-methyl-1,3,5-triazine-2,4-diamine
CID 66669998
N-[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]thieno[3,2-d]pyrimidin-2-amine
CID 141299425

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCN1CCN(c2ccc(Nc3ncc4scc(-c5cccc(N6CCCS6(=O)=O)c5)c4n3)cc2)CC1.
What is the InChIKey of 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?
The InChIKey is GHCSYNVJDJYJNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O2S2/c1-2-31-12-14-32(15-13-31)22-9-7-21(8-10-22)29-27-28-18-25-26(30-27)24(19-36-25)20-5-3-6-23(17-20)33-11-4-16-37(33,34)35/h3,5-10,17-19H,2,4,11-16H2,1H3,(H,28,29,30).
What are the key properties of 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?
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 has a molecular weight of 534.71 g/mol, XLogP of 4.78, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 164620981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).