1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[1-methyl-5-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]benzimidazol-2-yl]urea

C29H33N9O4S — CID 59674188

IUPAC1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[1-methyl-5-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]benzimidazol-2-yl]urea
SMILESCN(c1ccc2c(c1)nc(NC(=O)Nc1cc(C(C)(C)C)on1)n2C)c1ccnc(Nc2ccc(CS(C)(=O)=O)cc2)n1
InChIInChI=1S/C29H33N9O4S/c1-29(2,3)23-16-24(36-42-23)33-28(39)35-27-32-21-15-20(11-12-22(21)38(27)5)37(4)25-13-14-30-26(34-25)31-19-9-7-18(8-10-19)17-43(6,40)41/h7-16H,17H2,1-6H3,(H,30,31,34)(H2,32,33,35,36,39)
InChIKeyBCAWJFDSNFNNGQ-UHFFFAOYSA-N
MW603.71 g/mol
LogP5.35
Rot. Bonds8

About 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[1-methyl-5-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]benzimidazol-2-yl]urea

1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[1-methyl-5-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]benzimidazol-2-yl]urea (PubChem CID 59674188) has the molecular formula C29H33N9O4S and a molecular weight of 603.71 g/mol. Its IUPAC name is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[1-methyl-5-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]benzimidazol-2-yl]urea.

Molecular Properties

Compound Name1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[1-methyl-5-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]benzimidazol-2-yl]urea
PubChem CID59674188
Molecular FormulaC29H33N9O4S
Molecular Weight603.71 g/mol
Exact Mass603.24
IUPAC Name1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[1-methyl-5-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]benzimidazol-2-yl]urea
SMILESCN(c1ccc2c(c1)nc(NC(=O)Nc1cc(C(C)(C)C)on1)n2C)c1ccnc(Nc2ccc(CS(C)(=O)=O)cc2)n1
InChIInChI=1S/C29H33N9O4S/c1-29(2,3)23-16-24(36-42-23)33-28(39)35-27-32-21-15-20(11-12-22(21)38(27)5)37(4)25-13-14-30-26(34-25)31-19-9-7-18(8-10-19)17-43(6,40)41/h7-16H,17H2,1-6H3,(H,30,31,34)(H2,32,33,35,36,39)
InChIKeyBCAWJFDSNFNNGQ-UHFFFAOYSA-N
XLogP5.35
TPSA160.17 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500603.71
LogP ≤ 55.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[1-methyl-5-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]benzimidazol-2-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-(5-tert-butyl-1,2-oxazol-3-yl)-3-[1-methyl-5-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]benzimidazol-2-yl]urea?
The IUPAC name of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[1-methyl-5-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]benzimidazol-2-yl]urea (CID 59674188) is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[1-methyl-5-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]benzimidazol-2-yl]urea.
What is the SMILES notation for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[1-methyl-5-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]benzimidazol-2-yl]urea?
The canonical SMILES for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[1-methyl-5-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]benzimidazol-2-yl]urea is CN(c1ccc2c(c1)nc(NC(=O)Nc1cc(C(C)(C)C)on1)n2C)c1ccnc(Nc2ccc(CS(C)(=O)=O)cc2)n1.
What is the InChIKey of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[1-methyl-5-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]benzimidazol-2-yl]urea?
The InChIKey is BCAWJFDSNFNNGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N9O4S/c1-29(2,3)23-16-24(36-42-23)33-28(39)35-27-32-21-15-20(11-12-22(21)38(27)5)37(4)25-13-14-30-26(34-25)31-19-9-7-18(8-10-19)17-43(6,40)41/h7-16H,17H2,1-6H3,(H,30,31,34)(H2,32,33,35,36,39).
What are the key properties of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[1-methyl-5-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]benzimidazol-2-yl]urea?
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[1-methyl-5-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]benzimidazol-2-yl]urea has a molecular weight of 603.71 g/mol, XLogP of 5.35, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[1-methyl-5-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]benzimidazol-2-yl]urea is sourced from PubChem (CID 59674188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).