S-[4-[2-[[8-(3-methylanilino)-6-morpholin-4-yl-7H-purin-2-yl]amino]ethyl]phenyl]thiohydroxylamine

C24H28N8OS — CID 59769696

IUPACS-[4-[2-[[8-(3-methylanilino)-6-morpholin-4-yl-7H-purin-2-yl]amino]ethyl]phenyl]thiohydroxylamine
SMILESCc1cccc(Nc2nc3nc(NCCc4ccc(SN)cc4)nc(N4CCOCC4)c3[nH]2)c1
InChIInChI=1S/C24H28N8OS/c1-16-3-2-4-18(15-16)27-24-28-20-21(30-24)29-23(31-22(20)32-11-13-33-14-12-32)26-10-9-17-5-7-19(34-25)8-6-17/h2-8,15H,9-14,25H2,1H3,(H3,26,27,28,29,30,31)
InChIKeyVTXYTYLQRIODPY-UHFFFAOYSA-N
MW476.61 g/mol
LogP3.86
Rot. Bonds8

About S-[4-[2-[[8-(3-methylanilino)-6-morpholin-4-yl-7H-purin-2-yl]amino]ethyl]phenyl]thiohydroxylamine

S-[4-[2-[[8-(3-methylanilino)-6-morpholin-4-yl-7H-purin-2-yl]amino]ethyl]phenyl]thiohydroxylamine (PubChem CID 59769696) has the molecular formula C24H28N8OS and a molecular weight of 476.61 g/mol. Its IUPAC name is S-[4-[2-[[8-(3-methylanilino)-6-morpholin-4-yl-7H-purin-2-yl]amino]ethyl]phenyl]thiohydroxylamine.

Molecular Properties

Compound NameS-[4-[2-[[8-(3-methylanilino)-6-morpholin-4-yl-7H-purin-2-yl]amino]ethyl]phenyl]thiohydroxylamine
PubChem CID59769696
Molecular FormulaC24H28N8OS
Molecular Weight476.61 g/mol
Exact Mass476.21
IUPAC NameS-[4-[2-[[8-(3-methylanilino)-6-morpholin-4-yl-7H-purin-2-yl]amino]ethyl]phenyl]thiohydroxylamine
SMILESCc1cccc(Nc2nc3nc(NCCc4ccc(SN)cc4)nc(N4CCOCC4)c3[nH]2)c1
InChIInChI=1S/C24H28N8OS/c1-16-3-2-4-18(15-16)27-24-28-20-21(30-24)29-23(31-22(20)32-11-13-33-14-12-32)26-10-9-17-5-7-19(34-25)8-6-17/h2-8,15H,9-14,25H2,1H3,(H3,26,27,28,29,30,31)
InChIKeyVTXYTYLQRIODPY-UHFFFAOYSA-N
XLogP3.86
TPSA117.01 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.61
LogP ≤ 53.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze S-[4-[2-[[8-(3-methylanilino)-6-morpholin-4-yl-7H-purin-2-yl]amino]ethyl]phenyl]thiohydroxylamine with MolForge

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Related Compounds

8-N-(3-methylphenyl)-2-N-(3-phenylpropyl)-6-piperidin-1-yl-7H-purine-2,8-diamine
CID 70989369
2-[[8-(3-methylanilino)-6-piperidin-1-yl-7H-purin-2-yl]amino]ethanol
CID 143341670
2-N,8-N-bis(3-fluorophenyl)-6-morpholin-4-yl-7H-purine-2,8-diamine
CID 10410037
1-[[8-(3-methylanilino)-6-morpholin-4-yl-7H-purin-2-yl]amino]-2-pyridin-3-yloxyethanol
CID 142981790
3-[[8-[(6-methylcyclohepta-1,4,6-trien-1-yl)amino]-6-morpholin-4-yl-7H-purin-2-yl]amino]phenol
CID 142981769
7-bromo-N-[2-(3-methylphenyl)ethyl]-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-amine
CID 168922498
7-fluoro-2-N-(3-methylphenyl)-6-morpholin-4-yl-4-N,4-N-dipropyl-3H-benzimidazole-2,4-diamine
CID 70989321
N-cyclohexyl-2-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-6-morpholin-4-yl-7H-purine-8-carboxamide
CID 138682292
2-N-(3-methylphenyl)-6-morpholin-4-yl-4-N-phenyl-1,3,5-triazine-2,4-diamine;hydrochloride
CID 18580405
4-[3-[6-(3-methylanilino)-4-morpholin-4-yl-7H-pyrrolo[3,2-d]pyrimidin-2-yl]propyl]benzenesulfonamide
CID 58060434
[2-[2-(3-methylphenyl)ethylamino]-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-7-yl]-pyridin-3-ylmethanone
CID 168922436
2-(2-methoxyethyl)-1-methyl-N-(3-methylphenyl)-6-morpholin-4-yl-2,7-dihydropurin-8-amine
CID 163787100

Frequently Asked Questions

What is the IUPAC name of S-[4-[2-[[8-(3-methylanilino)-6-morpholin-4-yl-7H-purin-2-yl]amino]ethyl]phenyl]thiohydroxylamine?
The IUPAC name of S-[4-[2-[[8-(3-methylanilino)-6-morpholin-4-yl-7H-purin-2-yl]amino]ethyl]phenyl]thiohydroxylamine (CID 59769696) is S-[4-[2-[[8-(3-methylanilino)-6-morpholin-4-yl-7H-purin-2-yl]amino]ethyl]phenyl]thiohydroxylamine.
What is the SMILES notation for S-[4-[2-[[8-(3-methylanilino)-6-morpholin-4-yl-7H-purin-2-yl]amino]ethyl]phenyl]thiohydroxylamine?
The canonical SMILES for S-[4-[2-[[8-(3-methylanilino)-6-morpholin-4-yl-7H-purin-2-yl]amino]ethyl]phenyl]thiohydroxylamine is Cc1cccc(Nc2nc3nc(NCCc4ccc(SN)cc4)nc(N4CCOCC4)c3[nH]2)c1.
What is the InChIKey of S-[4-[2-[[8-(3-methylanilino)-6-morpholin-4-yl-7H-purin-2-yl]amino]ethyl]phenyl]thiohydroxylamine?
The InChIKey is VTXYTYLQRIODPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N8OS/c1-16-3-2-4-18(15-16)27-24-28-20-21(30-24)29-23(31-22(20)32-11-13-33-14-12-32)26-10-9-17-5-7-19(34-25)8-6-17/h2-8,15H,9-14,25H2,1H3,(H3,26,27,28,29,30,31).
What are the key properties of S-[4-[2-[[8-(3-methylanilino)-6-morpholin-4-yl-7H-purin-2-yl]amino]ethyl]phenyl]thiohydroxylamine?
S-[4-[2-[[8-(3-methylanilino)-6-morpholin-4-yl-7H-purin-2-yl]amino]ethyl]phenyl]thiohydroxylamine has a molecular weight of 476.61 g/mol, XLogP of 3.86, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-[2-[[8-(3-methylanilino)-6-morpholin-4-yl-7H-purin-2-yl]amino]ethyl]phenyl]thiohydroxylamine is sourced from PubChem (CID 59769696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).