1-(2-fluorophenyl)-3-[5-[2-[3-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]urea

C30H32FN9O2S — CID 90804140

IUPAC1-(2-fluorophenyl)-3-[5-[2-[3-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]urea
SMILESCN1CCN(CCCOc2cccc(Nc3nccc(-c4c(NC(=O)Nc5ccccc5F)nc5sccn45)n3)c2)CC1
InChIInChI=1S/C30H32FN9O2S/c1-38-13-15-39(16-14-38)12-5-18-42-22-7-4-6-21(20-22)33-28-32-11-10-25(34-28)26-27(37-30-40(26)17-19-43-30)36-29(41)35-24-9-3-2-8-23(24)31/h2-4,6-11,17,19-20H,5,12-16,18H2,1H3,(H,32,33,34)(H2,35,36,41)
InChIKeyGUIJGWADPFEVEN-UHFFFAOYSA-N
MW601.71 g/mol
LogP5.40
Rot. Bonds10

About 1-(2-fluorophenyl)-3-[5-[2-[3-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]urea

1-(2-fluorophenyl)-3-[5-[2-[3-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]urea (PubChem CID 90804140) has the molecular formula C30H32FN9O2S and a molecular weight of 601.71 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-3-[5-[2-[3-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]urea.

Molecular Properties

Compound Name1-(2-fluorophenyl)-3-[5-[2-[3-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]urea
PubChem CID90804140
Molecular FormulaC30H32FN9O2S
Molecular Weight601.71 g/mol
Exact Mass601.24
IUPAC Name1-(2-fluorophenyl)-3-[5-[2-[3-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]urea
SMILESCN1CCN(CCCOc2cccc(Nc3nccc(-c4c(NC(=O)Nc5ccccc5F)nc5sccn45)n3)c2)CC1
InChIInChI=1S/C30H32FN9O2S/c1-38-13-15-39(16-14-38)12-5-18-42-22-7-4-6-21(20-22)33-28-32-11-10-25(34-28)26-27(37-30-40(26)17-19-43-30)36-29(41)35-24-9-3-2-8-23(24)31/h2-4,6-11,17,19-20H,5,12-16,18H2,1H3,(H,32,33,34)(H2,35,36,41)
InChIKeyGUIJGWADPFEVEN-UHFFFAOYSA-N
XLogP5.40
TPSA111.95 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.71
LogP ≤ 55.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 1-(2-fluorophenyl)-3-[5-[2-[3-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]urea with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-3-[5-[2-[3-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]urea?
The IUPAC name of 1-(2-fluorophenyl)-3-[5-[2-[3-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]urea (CID 90804140) is 1-(2-fluorophenyl)-3-[5-[2-[3-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]urea.
What is the SMILES notation for 1-(2-fluorophenyl)-3-[5-[2-[3-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]urea?
The canonical SMILES for 1-(2-fluorophenyl)-3-[5-[2-[3-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]urea is CN1CCN(CCCOc2cccc(Nc3nccc(-c4c(NC(=O)Nc5ccccc5F)nc5sccn45)n3)c2)CC1.
What is the InChIKey of 1-(2-fluorophenyl)-3-[5-[2-[3-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]urea?
The InChIKey is GUIJGWADPFEVEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32FN9O2S/c1-38-13-15-39(16-14-38)12-5-18-42-22-7-4-6-21(20-22)33-28-32-11-10-25(34-28)26-27(37-30-40(26)17-19-43-30)36-29(41)35-24-9-3-2-8-23(24)31/h2-4,6-11,17,19-20H,5,12-16,18H2,1H3,(H,32,33,34)(H2,35,36,41).
What are the key properties of 1-(2-fluorophenyl)-3-[5-[2-[3-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]urea?
1-(2-fluorophenyl)-3-[5-[2-[3-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]urea has a molecular weight of 601.71 g/mol, XLogP of 5.40, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)-3-[5-[2-[3-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]urea is sourced from PubChem (CID 90804140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).