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

C25H29N7O2S — CID 59268695

IUPAC1-[5-[2-[[7-[3-(dimethylamino)propoxy]quinazolin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea
SMILESCN(C)CCCOc1ccc2c(NCCc3cnc(NC(=O)Nc4ccccc4)s3)ncnc2c1
InChIInChI=1S/C25H29N7O2S/c1-32(2)13-6-14-34-19-9-10-21-22(15-19)28-17-29-23(21)26-12-11-20-16-27-25(35-20)31-24(33)30-18-7-4-3-5-8-18/h3-5,7-10,15-17H,6,11-14H2,1-2H3,(H,26,28,29)(H2,27,30,31,33)
InChIKeyHFSAPSJDZCNDHC-UHFFFAOYSA-N
MW491.62 g/mol
LogP4.72
Rot. Bonds11

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

1-[5-[2-[[7-[3-(dimethylamino)propoxy]quinazolin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea (PubChem CID 59268695) has the molecular formula C25H29N7O2S and a molecular weight of 491.62 g/mol. Its IUPAC name is 1-[5-[2-[[7-[3-(dimethylamino)propoxy]quinazolin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea.

Molecular Properties

Compound Name1-[5-[2-[[7-[3-(dimethylamino)propoxy]quinazolin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea
PubChem CID59268695
Molecular FormulaC25H29N7O2S
Molecular Weight491.62 g/mol
Exact Mass491.21
IUPAC Name1-[5-[2-[[7-[3-(dimethylamino)propoxy]quinazolin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea
SMILESCN(C)CCCOc1ccc2c(NCCc3cnc(NC(=O)Nc4ccccc4)s3)ncnc2c1
InChIInChI=1S/C25H29N7O2S/c1-32(2)13-6-14-34-19-9-10-21-22(15-19)28-17-29-23(21)26-12-11-20-16-27-25(35-20)31-24(33)30-18-7-4-3-5-8-18/h3-5,7-10,15-17H,6,11-14H2,1-2H3,(H,26,28,29)(H2,27,30,31,33)
InChIKeyHFSAPSJDZCNDHC-UHFFFAOYSA-N
XLogP4.72
TPSA104.30 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.62
LogP ≤ 54.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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]quinazolin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea?
The IUPAC name of 1-[5-[2-[[7-[3-(dimethylamino)propoxy]quinazolin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea (CID 59268695) is 1-[5-[2-[[7-[3-(dimethylamino)propoxy]quinazolin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea.
What is the SMILES notation for 1-[5-[2-[[7-[3-(dimethylamino)propoxy]quinazolin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea?
The canonical SMILES for 1-[5-[2-[[7-[3-(dimethylamino)propoxy]quinazolin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea is CN(C)CCCOc1ccc2c(NCCc3cnc(NC(=O)Nc4ccccc4)s3)ncnc2c1.
What is the InChIKey of 1-[5-[2-[[7-[3-(dimethylamino)propoxy]quinazolin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea?
The InChIKey is HFSAPSJDZCNDHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7O2S/c1-32(2)13-6-14-34-19-9-10-21-22(15-19)28-17-29-23(21)26-12-11-20-16-27-25(35-20)31-24(33)30-18-7-4-3-5-8-18/h3-5,7-10,15-17H,6,11-14H2,1-2H3,(H,26,28,29)(H2,27,30,31,33).
What are the key properties of 1-[5-[2-[[7-[3-(dimethylamino)propoxy]quinazolin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea?
1-[5-[2-[[7-[3-(dimethylamino)propoxy]quinazolin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea has a molecular weight of 491.62 g/mol, XLogP of 4.72, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-[[7-[3-(dimethylamino)propoxy]quinazolin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea is sourced from PubChem (CID 59268695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).