1-[2-[(dimethylamino)methyl]phenyl]-3-[5-[2-[[7-[3-(dimethylamino)propoxy]quinazolin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]urea

C28H36N8O2S — CID 59268656

IUPAC1-[2-[(dimethylamino)methyl]phenyl]-3-[5-[2-[[7-[3-(dimethylamino)propoxy]quinazolin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]urea
SMILESCN(C)CCCOc1ccc2c(NCCc3cnc(NC(=O)Nc4ccccc4CN(C)C)s3)ncnc2c1
InChIInChI=1S/C28H36N8O2S/c1-35(2)14-7-15-38-21-10-11-23-25(16-21)31-19-32-26(23)29-13-12-22-17-30-28(39-22)34-27(37)33-24-9-6-5-8-20(24)18-36(3)4/h5-6,8-11,16-17,19H,7,12-15,18H2,1-4H3,(H,29,31,32)(H2,30,33,34,37)
InChIKeyWBCYSYCWTKVLKL-UHFFFAOYSA-N
MW548.72 g/mol
LogP4.78
Rot. Bonds13

About 1-[2-[(dimethylamino)methyl]phenyl]-3-[5-[2-[[7-[3-(dimethylamino)propoxy]quinazolin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]urea

1-[2-[(dimethylamino)methyl]phenyl]-3-[5-[2-[[7-[3-(dimethylamino)propoxy]quinazolin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]urea (PubChem CID 59268656) has the molecular formula C28H36N8O2S and a molecular weight of 548.72 g/mol. Its IUPAC name is 1-[2-[(dimethylamino)methyl]phenyl]-3-[5-[2-[[7-[3-(dimethylamino)propoxy]quinazolin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]urea.

Molecular Properties

Compound Name1-[2-[(dimethylamino)methyl]phenyl]-3-[5-[2-[[7-[3-(dimethylamino)propoxy]quinazolin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]urea
PubChem CID59268656
Molecular FormulaC28H36N8O2S
Molecular Weight548.72 g/mol
Exact Mass548.27
IUPAC Name1-[2-[(dimethylamino)methyl]phenyl]-3-[5-[2-[[7-[3-(dimethylamino)propoxy]quinazolin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]urea
SMILESCN(C)CCCOc1ccc2c(NCCc3cnc(NC(=O)Nc4ccccc4CN(C)C)s3)ncnc2c1
InChIInChI=1S/C28H36N8O2S/c1-35(2)14-7-15-38-21-10-11-23-25(16-21)31-19-32-26(23)29-13-12-22-17-30-28(39-22)34-27(37)33-24-9-6-5-8-20(24)18-36(3)4/h5-6,8-11,16-17,19H,7,12-15,18H2,1-4H3,(H,29,31,32)(H2,30,33,34,37)
InChIKeyWBCYSYCWTKVLKL-UHFFFAOYSA-N
XLogP4.78
TPSA107.54 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.72
LogP ≤ 54.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(dimethylamino)methyl]phenyl]-3-[5-[2-[[7-[3-(dimethylamino)propoxy]quinazolin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]urea?
The IUPAC name of 1-[2-[(dimethylamino)methyl]phenyl]-3-[5-[2-[[7-[3-(dimethylamino)propoxy]quinazolin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]urea (CID 59268656) is 1-[2-[(dimethylamino)methyl]phenyl]-3-[5-[2-[[7-[3-(dimethylamino)propoxy]quinazolin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]urea.
What is the SMILES notation for 1-[2-[(dimethylamino)methyl]phenyl]-3-[5-[2-[[7-[3-(dimethylamino)propoxy]quinazolin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]urea?
The canonical SMILES for 1-[2-[(dimethylamino)methyl]phenyl]-3-[5-[2-[[7-[3-(dimethylamino)propoxy]quinazolin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]urea is CN(C)CCCOc1ccc2c(NCCc3cnc(NC(=O)Nc4ccccc4CN(C)C)s3)ncnc2c1.
What is the InChIKey of 1-[2-[(dimethylamino)methyl]phenyl]-3-[5-[2-[[7-[3-(dimethylamino)propoxy]quinazolin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]urea?
The InChIKey is WBCYSYCWTKVLKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N8O2S/c1-35(2)14-7-15-38-21-10-11-23-25(16-21)31-19-32-26(23)29-13-12-22-17-30-28(39-22)34-27(37)33-24-9-6-5-8-20(24)18-36(3)4/h5-6,8-11,16-17,19H,7,12-15,18H2,1-4H3,(H,29,31,32)(H2,30,33,34,37).
What are the key properties of 1-[2-[(dimethylamino)methyl]phenyl]-3-[5-[2-[[7-[3-(dimethylamino)propoxy]quinazolin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]urea?
1-[2-[(dimethylamino)methyl]phenyl]-3-[5-[2-[[7-[3-(dimethylamino)propoxy]quinazolin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]urea has a molecular weight of 548.72 g/mol, XLogP of 4.78, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(dimethylamino)methyl]phenyl]-3-[5-[2-[[7-[3-(dimethylamino)propoxy]quinazolin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]urea is sourced from PubChem (CID 59268656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).