1-[5-[2-[[7-[3-(dimethylamino)propoxy]-6-methoxyquinazolin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea

C26H31N7O3S — CID 59268650

IUPAC1-[5-[2-[[7-[3-(dimethylamino)propoxy]-6-methoxyquinazolin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea
SMILESCOc1cc2c(NCCc3cnc(NC(=O)Nc4ccccc4)s3)ncnc2cc1OCCCN(C)C
InChIInChI=1S/C26H31N7O3S/c1-33(2)12-7-13-36-23-15-21-20(14-22(23)35-3)24(30-17-29-21)27-11-10-19-16-28-26(37-19)32-25(34)31-18-8-5-4-6-9-18/h4-6,8-9,14-17H,7,10-13H2,1-3H3,(H,27,29,30)(H2,28,31,32,34)
InChIKeyZKBGGXNTIUXTQO-UHFFFAOYSA-N
MW521.65 g/mol
LogP4.72
Rot. Bonds12

About 1-[5-[2-[[7-[3-(dimethylamino)propoxy]-6-methoxyquinazolin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea

1-[5-[2-[[7-[3-(dimethylamino)propoxy]-6-methoxyquinazolin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea (PubChem CID 59268650) has the molecular formula C26H31N7O3S and a molecular weight of 521.65 g/mol. Its IUPAC name is 1-[5-[2-[[7-[3-(dimethylamino)propoxy]-6-methoxyquinazolin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea.

Molecular Properties

Compound Name1-[5-[2-[[7-[3-(dimethylamino)propoxy]-6-methoxyquinazolin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea
PubChem CID59268650
Molecular FormulaC26H31N7O3S
Molecular Weight521.65 g/mol
Exact Mass521.22
IUPAC Name1-[5-[2-[[7-[3-(dimethylamino)propoxy]-6-methoxyquinazolin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea
SMILESCOc1cc2c(NCCc3cnc(NC(=O)Nc4ccccc4)s3)ncnc2cc1OCCCN(C)C
InChIInChI=1S/C26H31N7O3S/c1-33(2)12-7-13-36-23-15-21-20(14-22(23)35-3)24(30-17-29-21)27-11-10-19-16-28-26(37-19)32-25(34)31-18-8-5-4-6-9-18/h4-6,8-9,14-17H,7,10-13H2,1-3H3,(H,27,29,30)(H2,28,31,32,34)
InChIKeyZKBGGXNTIUXTQO-UHFFFAOYSA-N
XLogP4.72
TPSA113.53 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.65
LogP ≤ 54.72
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-[5-[2-[[7-[3-(dimethylamino)propoxy]-6-methoxyquinazolin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea?
The IUPAC name of 1-[5-[2-[[7-[3-(dimethylamino)propoxy]-6-methoxyquinazolin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea (CID 59268650) is 1-[5-[2-[[7-[3-(dimethylamino)propoxy]-6-methoxyquinazolin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea.
What is the SMILES notation for 1-[5-[2-[[7-[3-(dimethylamino)propoxy]-6-methoxyquinazolin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea?
The canonical SMILES for 1-[5-[2-[[7-[3-(dimethylamino)propoxy]-6-methoxyquinazolin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea is COc1cc2c(NCCc3cnc(NC(=O)Nc4ccccc4)s3)ncnc2cc1OCCCN(C)C.
What is the InChIKey of 1-[5-[2-[[7-[3-(dimethylamino)propoxy]-6-methoxyquinazolin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea?
The InChIKey is ZKBGGXNTIUXTQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N7O3S/c1-33(2)12-7-13-36-23-15-21-20(14-22(23)35-3)24(30-17-29-21)27-11-10-19-16-28-26(37-19)32-25(34)31-18-8-5-4-6-9-18/h4-6,8-9,14-17H,7,10-13H2,1-3H3,(H,27,29,30)(H2,28,31,32,34).
What are the key properties of 1-[5-[2-[[7-[3-(dimethylamino)propoxy]-6-methoxyquinazolin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea?
1-[5-[2-[[7-[3-(dimethylamino)propoxy]-6-methoxyquinazolin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea has a molecular weight of 521.65 g/mol, XLogP of 4.72, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-[[7-[3-(dimethylamino)propoxy]-6-methoxyquinazolin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea is sourced from PubChem (CID 59268650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).