4-[[7-(4-morpholin-4-ylanilino)-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]amino]benzenesulfonamide

C21H21N7O3S2 — CID 44592254

IUPAC4-[[7-(4-morpholin-4-ylanilino)-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]amino]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(Nc2nc3ncnc(Nc4ccc(N5CCOCC5)cc4)c3s2)cc1
InChIInChI=1S/C21H21N7O3S2/c22-33(29,30)17-7-3-15(4-8-17)26-21-27-20-18(32-21)19(23-13-24-20)25-14-1-5-16(6-2-14)28-9-11-31-12-10-28/h1-8,13H,9-12H2,(H2,22,29,30)(H2,23,24,25,26,27)
InChIKeyFKDUBVDJXKIANS-UHFFFAOYSA-N
MW483.58 g/mol
LogP3.06
Rot. Bonds6

About 4-[[7-(4-morpholin-4-ylanilino)-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]amino]benzenesulfonamide

4-[[7-(4-morpholin-4-ylanilino)-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]amino]benzenesulfonamide (PubChem CID 44592254) has the molecular formula C21H21N7O3S2 and a molecular weight of 483.58 g/mol. Its IUPAC name is 4-[[7-(4-morpholin-4-ylanilino)-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name4-[[7-(4-morpholin-4-ylanilino)-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]amino]benzenesulfonamide
PubChem CID44592254
Molecular FormulaC21H21N7O3S2
Molecular Weight483.58 g/mol
Exact Mass483.11
IUPAC Name4-[[7-(4-morpholin-4-ylanilino)-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]amino]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(Nc2nc3ncnc(Nc4ccc(N5CCOCC5)cc4)c3s2)cc1
InChIInChI=1S/C21H21N7O3S2/c22-33(29,30)17-7-3-15(4-8-17)26-21-27-20-18(32-21)19(23-13-24-20)25-14-1-5-16(6-2-14)28-9-11-31-12-10-28/h1-8,13H,9-12H2,(H2,22,29,30)(H2,23,24,25,26,27)
InChIKeyFKDUBVDJXKIANS-UHFFFAOYSA-N
XLogP3.06
TPSA135.36 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.58
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[7-(4-morpholin-4-ylanilino)-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]amino]benzenesulfonamide?
The IUPAC name of 4-[[7-(4-morpholin-4-ylanilino)-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]amino]benzenesulfonamide (CID 44592254) is 4-[[7-(4-morpholin-4-ylanilino)-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for 4-[[7-(4-morpholin-4-ylanilino)-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]amino]benzenesulfonamide?
The canonical SMILES for 4-[[7-(4-morpholin-4-ylanilino)-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]amino]benzenesulfonamide is NS(=O)(=O)c1ccc(Nc2nc3ncnc(Nc4ccc(N5CCOCC5)cc4)c3s2)cc1.
What is the InChIKey of 4-[[7-(4-morpholin-4-ylanilino)-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]amino]benzenesulfonamide?
The InChIKey is FKDUBVDJXKIANS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N7O3S2/c22-33(29,30)17-7-3-15(4-8-17)26-21-27-20-18(32-21)19(23-13-24-20)25-14-1-5-16(6-2-14)28-9-11-31-12-10-28/h1-8,13H,9-12H2,(H2,22,29,30)(H2,23,24,25,26,27).
What are the key properties of 4-[[7-(4-morpholin-4-ylanilino)-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]amino]benzenesulfonamide?
4-[[7-(4-morpholin-4-ylanilino)-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]amino]benzenesulfonamide has a molecular weight of 483.58 g/mol, XLogP of 3.06, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[7-(4-morpholin-4-ylanilino)-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 44592254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).