1-[5-[2-[[2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea

C29H32N8O2S — CID 59268788

IUPAC1-[5-[2-[[2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea
SMILESCN(C)CCCOc1ccc(-c2nc3nccc(NCCc4cnc(NC(=O)Nc5ccccc5)s4)c3[nH]2)cc1
InChIInChI=1S/C29H32N8O2S/c1-37(2)17-6-18-39-22-11-9-20(10-12-22)26-34-25-24(14-16-31-27(25)35-26)30-15-13-23-19-32-29(40-23)36-28(38)33-21-7-4-3-5-8-21/h3-5,7-12,14,16,19H,6,13,15,17-18H2,1-2H3,(H2,30,31,34,35)(H2,32,33,36,38)
InChIKeyJIZSGXVRBHVSDB-UHFFFAOYSA-N
MW556.70 g/mol
LogP5.71
Rot. Bonds12

About 1-[5-[2-[[2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea

1-[5-[2-[[2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea (PubChem CID 59268788) has the molecular formula C29H32N8O2S and a molecular weight of 556.70 g/mol. Its IUPAC name is 1-[5-[2-[[2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea.

Molecular Properties

Compound Name1-[5-[2-[[2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea
PubChem CID59268788
Molecular FormulaC29H32N8O2S
Molecular Weight556.70 g/mol
Exact Mass556.24
IUPAC Name1-[5-[2-[[2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea
SMILESCN(C)CCCOc1ccc(-c2nc3nccc(NCCc4cnc(NC(=O)Nc5ccccc5)s4)c3[nH]2)cc1
InChIInChI=1S/C29H32N8O2S/c1-37(2)17-6-18-39-22-11-9-20(10-12-22)26-34-25-24(14-16-31-27(25)35-26)30-15-13-23-19-32-29(40-23)36-28(38)33-21-7-4-3-5-8-21/h3-5,7-12,14,16,19H,6,13,15,17-18H2,1-2H3,(H2,30,31,34,35)(H2,32,33,36,38)
InChIKeyJIZSGXVRBHVSDB-UHFFFAOYSA-N
XLogP5.71
TPSA120.09 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.70
LogP ≤ 55.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[5-[2-[[2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-[[2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea?
The IUPAC name of 1-[5-[2-[[2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea (CID 59268788) is 1-[5-[2-[[2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea.
What is the SMILES notation for 1-[5-[2-[[2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea?
The canonical SMILES for 1-[5-[2-[[2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea is CN(C)CCCOc1ccc(-c2nc3nccc(NCCc4cnc(NC(=O)Nc5ccccc5)s4)c3[nH]2)cc1.
What is the InChIKey of 1-[5-[2-[[2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea?
The InChIKey is JIZSGXVRBHVSDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N8O2S/c1-37(2)17-6-18-39-22-11-9-20(10-12-22)26-34-25-24(14-16-31-27(25)35-26)30-15-13-23-19-32-29(40-23)36-28(38)33-21-7-4-3-5-8-21/h3-5,7-12,14,16,19H,6,13,15,17-18H2,1-2H3,(H2,30,31,34,35)(H2,32,33,36,38).
What are the key properties of 1-[5-[2-[[2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea?
1-[5-[2-[[2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea has a molecular weight of 556.70 g/mol, XLogP of 5.71, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-[[2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea is sourced from PubChem (CID 59268788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).