anilino-[[5-[2-[[8-[4-[3-(dimethylamino)propoxy]phenyl]-7H-purin-6-yl]amino]ethyl]-1,3-thiazol-2-yl]amino]methanol

C28H33N9O2S — CID 91428955

IUPACanilino-[[5-[2-[[8-[4-[3-(dimethylamino)propoxy]phenyl]-7H-purin-6-yl]amino]ethyl]-1,3-thiazol-2-yl]amino]methanol
SMILESCN(C)CCCOc1ccc(-c2nc3ncnc(NCCc4cnc(NC(O)Nc5ccccc5)s4)c3[nH]2)cc1
InChIInChI=1S/C28H33N9O2S/c1-37(2)15-6-16-39-21-11-9-19(10-12-21)24-34-23-25(31-18-32-26(23)35-24)29-14-13-22-17-30-28(40-22)36-27(38)33-20-7-4-3-5-8-20/h3-5,7-12,17-18,27,33,38H,6,13-16H2,1-2H3,(H,30,36)(H2,29,31,32,34,35)
InChIKeyYTWTYUGBAMHSPW-UHFFFAOYSA-N
MW559.70 g/mol
LogP4.26
Rot. Bonds14

About anilino-[[5-[2-[[8-[4-[3-(dimethylamino)propoxy]phenyl]-7H-purin-6-yl]amino]ethyl]-1,3-thiazol-2-yl]amino]methanol

anilino-[[5-[2-[[8-[4-[3-(dimethylamino)propoxy]phenyl]-7H-purin-6-yl]amino]ethyl]-1,3-thiazol-2-yl]amino]methanol (PubChem CID 91428955) has the molecular formula C28H33N9O2S and a molecular weight of 559.70 g/mol. Its IUPAC name is anilino-[[5-[2-[[8-[4-[3-(dimethylamino)propoxy]phenyl]-7H-purin-6-yl]amino]ethyl]-1,3-thiazol-2-yl]amino]methanol.

Molecular Properties

Compound Nameanilino-[[5-[2-[[8-[4-[3-(dimethylamino)propoxy]phenyl]-7H-purin-6-yl]amino]ethyl]-1,3-thiazol-2-yl]amino]methanol
PubChem CID91428955
Molecular FormulaC28H33N9O2S
Molecular Weight559.70 g/mol
Exact Mass559.25
IUPAC Nameanilino-[[5-[2-[[8-[4-[3-(dimethylamino)propoxy]phenyl]-7H-purin-6-yl]amino]ethyl]-1,3-thiazol-2-yl]amino]methanol
SMILESCN(C)CCCOc1ccc(-c2nc3ncnc(NCCc4cnc(NC(O)Nc5ccccc5)s4)c3[nH]2)cc1
InChIInChI=1S/C28H33N9O2S/c1-37(2)15-6-16-39-21-11-9-19(10-12-21)24-34-23-25(31-18-32-26(23)35-24)29-14-13-22-17-30-28(40-22)36-27(38)33-20-7-4-3-5-8-20/h3-5,7-12,17-18,27,33,38H,6,13-16H2,1-2H3,(H,30,36)(H2,29,31,32,34,35)
InChIKeyYTWTYUGBAMHSPW-UHFFFAOYSA-N
XLogP4.26
TPSA136.14 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.70
LogP ≤ 54.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze anilino-[[5-[2-[[8-[4-[3-(dimethylamino)propoxy]phenyl]-7H-purin-6-yl]amino]ethyl]-1,3-thiazol-2-yl]amino]methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-aminoethyl)-4-(4-methoxyphenyl)-12-methyl-3-thia-1,7,10-triazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),4,7,9,11-pentaen-8-amine
CID 25093437
2-(4-(6-Cyclopropyl-2-(4-methoxyphenyl)-3H-imidazo[4,5-b]pyridin-7-yl)piperazin-1-yl)-N-(thiazol-2-yl)acetamide
CID 25151216
N-(4-(benzo[d]thiazol-2-yl)-3-methoxyphenyl)-2-methoxy-9H-purin-6-amine
CID 44564817
4-((4-(6-Bromo-2-(4-methoxyphenyl)-3H-imidazo[4,5-b]pyridin-7-yl)piperazin-1-yl)methyl)thiazole
CID 46866896
2-(4-(6-Chloro-2-(4-methoxyphenyl)-3H-imidazo[4,5-b]pyridin-7-yl)piperazin-1-yl)-N-(thiazol-2-yl)acetamide
CID 46867949
4-[4-(1-methylpiperidin-4-yl)oxy-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)phenyl]-2-(1,3-thiazol-2-yl)but-3-yn-2-ol
CID 156021759
N-(4-(benzo[d]thiazol-2-yl)-3-methoxyphenyl)-9H-purin-6-amine
CID 44564819
1-[4-[3-Fluoro-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]phenyl]-3-propan-2-ylimidazo[1,5-a]pyrazin-8-amine
CID 91799362
8-{5-[4,5-Bis-(4-methoxy-phenyl)-1H-imidazol-2-ylsulfanyl]-pentylsulfanyl}-9H-purine
CID 44295456
US10072001, Example 231
CID 118537794
2-[4-[[4-(1H-benzimidazol-2-yl)phenoxy]methyl]triazol-1-yl]-N-[2-(4-methoxyphenyl)-1,3-thiazol-5-yl]acetamide
CID 171344291
2-(Phenoxymethyl)-4-(6-(piperidin-4-yl)-3H-imidazo[4,5-b]pyridin-2-yl)thiazole
CID 90368208

Frequently Asked Questions

What is the IUPAC name of anilino-[[5-[2-[[8-[4-[3-(dimethylamino)propoxy]phenyl]-7H-purin-6-yl]amino]ethyl]-1,3-thiazol-2-yl]amino]methanol?
The IUPAC name of anilino-[[5-[2-[[8-[4-[3-(dimethylamino)propoxy]phenyl]-7H-purin-6-yl]amino]ethyl]-1,3-thiazol-2-yl]amino]methanol (CID 91428955) is anilino-[[5-[2-[[8-[4-[3-(dimethylamino)propoxy]phenyl]-7H-purin-6-yl]amino]ethyl]-1,3-thiazol-2-yl]amino]methanol.
What is the SMILES notation for anilino-[[5-[2-[[8-[4-[3-(dimethylamino)propoxy]phenyl]-7H-purin-6-yl]amino]ethyl]-1,3-thiazol-2-yl]amino]methanol?
The canonical SMILES for anilino-[[5-[2-[[8-[4-[3-(dimethylamino)propoxy]phenyl]-7H-purin-6-yl]amino]ethyl]-1,3-thiazol-2-yl]amino]methanol is CN(C)CCCOc1ccc(-c2nc3ncnc(NCCc4cnc(NC(O)Nc5ccccc5)s4)c3[nH]2)cc1.
What is the InChIKey of anilino-[[5-[2-[[8-[4-[3-(dimethylamino)propoxy]phenyl]-7H-purin-6-yl]amino]ethyl]-1,3-thiazol-2-yl]amino]methanol?
The InChIKey is YTWTYUGBAMHSPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N9O2S/c1-37(2)15-6-16-39-21-11-9-19(10-12-21)24-34-23-25(31-18-32-26(23)35-24)29-14-13-22-17-30-28(40-22)36-27(38)33-20-7-4-3-5-8-20/h3-5,7-12,17-18,27,33,38H,6,13-16H2,1-2H3,(H,30,36)(H2,29,31,32,34,35).
What are the key properties of anilino-[[5-[2-[[8-[4-[3-(dimethylamino)propoxy]phenyl]-7H-purin-6-yl]amino]ethyl]-1,3-thiazol-2-yl]amino]methanol?
anilino-[[5-[2-[[8-[4-[3-(dimethylamino)propoxy]phenyl]-7H-purin-6-yl]amino]ethyl]-1,3-thiazol-2-yl]amino]methanol has a molecular weight of 559.70 g/mol, XLogP of 4.26, 14 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for anilino-[[5-[2-[[8-[4-[3-(dimethylamino)propoxy]phenyl]-7H-purin-6-yl]amino]ethyl]-1,3-thiazol-2-yl]amino]methanol is sourced from PubChem (CID 91428955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).