1-[4-[2-[(7-ethoxy-6-fluoroquinazolin-4-yl)amino]ethyl]phenyl]-3-(3-fluorophenyl)urea

C25H23F2N5O2 — CID 166628585

IUPAC1-[4-[2-[(7-ethoxy-6-fluoroquinazolin-4-yl)amino]ethyl]phenyl]-3-(3-fluorophenyl)urea
SMILESCCOc1cc2ncnc(NCCc3ccc(NC(=O)Nc4cccc(F)c4)cc3)c2cc1F
InChIInChI=1S/C25H23F2N5O2/c1-2-34-23-14-22-20(13-21(23)27)24(30-15-29-22)28-11-10-16-6-8-18(9-7-16)31-25(33)32-19-5-3-4-17(26)12-19/h3-9,12-15H,2,10-11H2,1H3,(H,28,29,30)(H2,31,32,33)
InChIKeyDMPPODCXXBGWET-UHFFFAOYSA-N
MW463.49 g/mol
LogP5.61
Rot. Bonds8

About 1-[4-[2-[(7-ethoxy-6-fluoroquinazolin-4-yl)amino]ethyl]phenyl]-3-(3-fluorophenyl)urea

1-[4-[2-[(7-ethoxy-6-fluoroquinazolin-4-yl)amino]ethyl]phenyl]-3-(3-fluorophenyl)urea (PubChem CID 166628585) has the molecular formula C25H23F2N5O2 and a molecular weight of 463.49 g/mol. Its IUPAC name is 1-[4-[2-[(7-ethoxy-6-fluoroquinazolin-4-yl)amino]ethyl]phenyl]-3-(3-fluorophenyl)urea.

Molecular Properties

Compound Name1-[4-[2-[(7-ethoxy-6-fluoroquinazolin-4-yl)amino]ethyl]phenyl]-3-(3-fluorophenyl)urea
PubChem CID166628585
Molecular FormulaC25H23F2N5O2
Molecular Weight463.49 g/mol
Exact Mass463.18
IUPAC Name1-[4-[2-[(7-ethoxy-6-fluoroquinazolin-4-yl)amino]ethyl]phenyl]-3-(3-fluorophenyl)urea
SMILESCCOc1cc2ncnc(NCCc3ccc(NC(=O)Nc4cccc(F)c4)cc3)c2cc1F
InChIInChI=1S/C25H23F2N5O2/c1-2-34-23-14-22-20(13-21(23)27)24(30-15-29-22)28-11-10-16-6-8-18(9-7-16)31-25(33)32-19-5-3-4-17(26)12-19/h3-9,12-15H,2,10-11H2,1H3,(H,28,29,30)(H2,31,32,33)
InChIKeyDMPPODCXXBGWET-UHFFFAOYSA-N
XLogP5.61
TPSA88.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.49
LogP ≤ 55.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[(7-ethoxy-6-fluoroquinazolin-4-yl)amino]ethyl]phenyl]-3-(3-fluorophenyl)urea?
The IUPAC name of 1-[4-[2-[(7-ethoxy-6-fluoroquinazolin-4-yl)amino]ethyl]phenyl]-3-(3-fluorophenyl)urea (CID 166628585) is 1-[4-[2-[(7-ethoxy-6-fluoroquinazolin-4-yl)amino]ethyl]phenyl]-3-(3-fluorophenyl)urea.
What is the SMILES notation for 1-[4-[2-[(7-ethoxy-6-fluoroquinazolin-4-yl)amino]ethyl]phenyl]-3-(3-fluorophenyl)urea?
The canonical SMILES for 1-[4-[2-[(7-ethoxy-6-fluoroquinazolin-4-yl)amino]ethyl]phenyl]-3-(3-fluorophenyl)urea is CCOc1cc2ncnc(NCCc3ccc(NC(=O)Nc4cccc(F)c4)cc3)c2cc1F.
What is the InChIKey of 1-[4-[2-[(7-ethoxy-6-fluoroquinazolin-4-yl)amino]ethyl]phenyl]-3-(3-fluorophenyl)urea?
The InChIKey is DMPPODCXXBGWET-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F2N5O2/c1-2-34-23-14-22-20(13-21(23)27)24(30-15-29-22)28-11-10-16-6-8-18(9-7-16)31-25(33)32-19-5-3-4-17(26)12-19/h3-9,12-15H,2,10-11H2,1H3,(H,28,29,30)(H2,31,32,33).
What are the key properties of 1-[4-[2-[(7-ethoxy-6-fluoroquinazolin-4-yl)amino]ethyl]phenyl]-3-(3-fluorophenyl)urea?
1-[4-[2-[(7-ethoxy-6-fluoroquinazolin-4-yl)amino]ethyl]phenyl]-3-(3-fluorophenyl)urea has a molecular weight of 463.49 g/mol, XLogP of 5.61, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[(7-ethoxy-6-fluoroquinazolin-4-yl)amino]ethyl]phenyl]-3-(3-fluorophenyl)urea is sourced from PubChem (CID 166628585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).