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

C22H23N7O3S2 — CID 89145726

IUPAC4-[[7-(3-methyl-4-morpholin-4-ylanilino)-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]amino]benzenesulfonamide
SMILESCc1cc(Nc2ncnc3nc(Nc4ccc(S(N)(=O)=O)cc4)sc23)ccc1N1CCOCC1
InChIInChI=1S/C22H23N7O3S2/c1-14-12-16(4-7-18(14)29-8-10-32-11-9-29)26-20-19-21(25-13-24-20)28-22(33-19)27-15-2-5-17(6-3-15)34(23,30)31/h2-7,12-13H,8-11H2,1H3,(H2,23,30,31)(H2,24,25,26,27,28)
InChIKeyCMIBIHKAURXALM-UHFFFAOYSA-N
MW497.61 g/mol
LogP3.37
Rot. Bonds6

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

4-[[7-(3-methyl-4-morpholin-4-ylanilino)-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]amino]benzenesulfonamide (PubChem CID 89145726) has the molecular formula C22H23N7O3S2 and a molecular weight of 497.61 g/mol. Its IUPAC name is 4-[[7-(3-methyl-4-morpholin-4-ylanilino)-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name4-[[7-(3-methyl-4-morpholin-4-ylanilino)-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]amino]benzenesulfonamide
PubChem CID89145726
Molecular FormulaC22H23N7O3S2
Molecular Weight497.61 g/mol
Exact Mass497.13
IUPAC Name4-[[7-(3-methyl-4-morpholin-4-ylanilino)-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]amino]benzenesulfonamide
SMILESCc1cc(Nc2ncnc3nc(Nc4ccc(S(N)(=O)=O)cc4)sc23)ccc1N1CCOCC1
InChIInChI=1S/C22H23N7O3S2/c1-14-12-16(4-7-18(14)29-8-10-32-11-9-29)26-20-19-21(25-13-24-20)28-22(33-19)27-15-2-5-17(6-3-15)34(23,30)31/h2-7,12-13H,8-11H2,1H3,(H2,23,30,31)(H2,24,25,26,27,28)
InChIKeyCMIBIHKAURXALM-UHFFFAOYSA-N
XLogP3.37
TPSA135.36 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.61
LogP ≤ 53.37
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-(3-methyl-4-morpholin-4-ylanilino)-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]amino]benzenesulfonamide?
The IUPAC name of 4-[[7-(3-methyl-4-morpholin-4-ylanilino)-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]amino]benzenesulfonamide (CID 89145726) is 4-[[7-(3-methyl-4-morpholin-4-ylanilino)-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for 4-[[7-(3-methyl-4-morpholin-4-ylanilino)-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]amino]benzenesulfonamide?
The canonical SMILES for 4-[[7-(3-methyl-4-morpholin-4-ylanilino)-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]amino]benzenesulfonamide is Cc1cc(Nc2ncnc3nc(Nc4ccc(S(N)(=O)=O)cc4)sc23)ccc1N1CCOCC1.
What is the InChIKey of 4-[[7-(3-methyl-4-morpholin-4-ylanilino)-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]amino]benzenesulfonamide?
The InChIKey is CMIBIHKAURXALM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N7O3S2/c1-14-12-16(4-7-18(14)29-8-10-32-11-9-29)26-20-19-21(25-13-24-20)28-22(33-19)27-15-2-5-17(6-3-15)34(23,30)31/h2-7,12-13H,8-11H2,1H3,(H2,23,30,31)(H2,24,25,26,27,28).
What are the key properties of 4-[[7-(3-methyl-4-morpholin-4-ylanilino)-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]amino]benzenesulfonamide?
4-[[7-(3-methyl-4-morpholin-4-ylanilino)-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]amino]benzenesulfonamide has a molecular weight of 497.61 g/mol, XLogP of 3.37, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[7-(3-methyl-4-morpholin-4-ylanilino)-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 89145726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).