N-(3-fluorophenyl)-2-[2-[[7-[3-(2-hydroxyethylamino)propoxy]-6-methoxyquinazolin-4-yl]amino]-1,3-thiazol-5-yl]acetamide

C25H27FN6O4S — CID 11548214

IUPACN-(3-fluorophenyl)-2-[2-[[7-[3-(2-hydroxyethylamino)propoxy]-6-methoxyquinazolin-4-yl]amino]-1,3-thiazol-5-yl]acetamide
SMILESCOc1cc2c(Nc3ncc(CC(=O)Nc4cccc(F)c4)s3)ncnc2cc1OCCCNCCO
InChIInChI=1S/C25H27FN6O4S/c1-35-21-12-19-20(13-22(21)36-9-3-6-27-7-8-33)29-15-30-24(19)32-25-28-14-18(37-25)11-23(34)31-17-5-2-4-16(26)10-17/h2,4-5,10,12-15,27,33H,3,6-9,11H2,1H3,(H,31,34)(H,28,29,30,32)
InChIKeyUZWFLOSUVZITCB-UHFFFAOYSA-N
MW526.59 g/mol
LogP3.51
Rot. Bonds13

About N-(3-fluorophenyl)-2-[2-[[7-[3-(2-hydroxyethylamino)propoxy]-6-methoxyquinazolin-4-yl]amino]-1,3-thiazol-5-yl]acetamide

N-(3-fluorophenyl)-2-[2-[[7-[3-(2-hydroxyethylamino)propoxy]-6-methoxyquinazolin-4-yl]amino]-1,3-thiazol-5-yl]acetamide (PubChem CID 11548214) has the molecular formula C25H27FN6O4S and a molecular weight of 526.59 g/mol. Its IUPAC name is N-(3-fluorophenyl)-2-[2-[[7-[3-(2-hydroxyethylamino)propoxy]-6-methoxyquinazolin-4-yl]amino]-1,3-thiazol-5-yl]acetamide.

Molecular Properties

Compound NameN-(3-fluorophenyl)-2-[2-[[7-[3-(2-hydroxyethylamino)propoxy]-6-methoxyquinazolin-4-yl]amino]-1,3-thiazol-5-yl]acetamide
PubChem CID11548214
Molecular FormulaC25H27FN6O4S
Molecular Weight526.59 g/mol
Exact Mass526.18
IUPAC NameN-(3-fluorophenyl)-2-[2-[[7-[3-(2-hydroxyethylamino)propoxy]-6-methoxyquinazolin-4-yl]amino]-1,3-thiazol-5-yl]acetamide
SMILESCOc1cc2c(Nc3ncc(CC(=O)Nc4cccc(F)c4)s3)ncnc2cc1OCCCNCCO
InChIInChI=1S/C25H27FN6O4S/c1-35-21-12-19-20(13-22(21)36-9-3-6-27-7-8-33)29-15-30-24(19)32-25-28-14-18(37-25)11-23(34)31-17-5-2-4-16(26)10-17/h2,4-5,10,12-15,27,33H,3,6-9,11H2,1H3,(H,31,34)(H,28,29,30,32)
InChIKeyUZWFLOSUVZITCB-UHFFFAOYSA-N
XLogP3.51
TPSA130.52 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.59
LogP ≤ 53.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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 N-(3-fluorophenyl)-2-[2-[[7-[3-(2-hydroxyethylamino)propoxy]-6-methoxyquinazolin-4-yl]amino]-1,3-thiazol-5-yl]acetamide?
The IUPAC name of N-(3-fluorophenyl)-2-[2-[[7-[3-(2-hydroxyethylamino)propoxy]-6-methoxyquinazolin-4-yl]amino]-1,3-thiazol-5-yl]acetamide (CID 11548214) is N-(3-fluorophenyl)-2-[2-[[7-[3-(2-hydroxyethylamino)propoxy]-6-methoxyquinazolin-4-yl]amino]-1,3-thiazol-5-yl]acetamide.
What is the SMILES notation for N-(3-fluorophenyl)-2-[2-[[7-[3-(2-hydroxyethylamino)propoxy]-6-methoxyquinazolin-4-yl]amino]-1,3-thiazol-5-yl]acetamide?
The canonical SMILES for N-(3-fluorophenyl)-2-[2-[[7-[3-(2-hydroxyethylamino)propoxy]-6-methoxyquinazolin-4-yl]amino]-1,3-thiazol-5-yl]acetamide is COc1cc2c(Nc3ncc(CC(=O)Nc4cccc(F)c4)s3)ncnc2cc1OCCCNCCO.
What is the InChIKey of N-(3-fluorophenyl)-2-[2-[[7-[3-(2-hydroxyethylamino)propoxy]-6-methoxyquinazolin-4-yl]amino]-1,3-thiazol-5-yl]acetamide?
The InChIKey is UZWFLOSUVZITCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN6O4S/c1-35-21-12-19-20(13-22(21)36-9-3-6-27-7-8-33)29-15-30-24(19)32-25-28-14-18(37-25)11-23(34)31-17-5-2-4-16(26)10-17/h2,4-5,10,12-15,27,33H,3,6-9,11H2,1H3,(H,31,34)(H,28,29,30,32).
What are the key properties of N-(3-fluorophenyl)-2-[2-[[7-[3-(2-hydroxyethylamino)propoxy]-6-methoxyquinazolin-4-yl]amino]-1,3-thiazol-5-yl]acetamide?
N-(3-fluorophenyl)-2-[2-[[7-[3-(2-hydroxyethylamino)propoxy]-6-methoxyquinazolin-4-yl]amino]-1,3-thiazol-5-yl]acetamide has a molecular weight of 526.59 g/mol, XLogP of 3.51, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluorophenyl)-2-[2-[[7-[3-(2-hydroxyethylamino)propoxy]-6-methoxyquinazolin-4-yl]amino]-1,3-thiazol-5-yl]acetamide is sourced from PubChem (CID 11548214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).