6-[5-(aminomethyl)-1,3-thiazol-4-yl]-N-[3-fluoro-4-[(3-fluorophenyl)methoxy]phenyl]quinazolin-4-amine

C25H19F2N5OS — CID 68596481

IUPAC6-[5-(aminomethyl)-1,3-thiazol-4-yl]-N-[3-fluoro-4-[(3-fluorophenyl)methoxy]phenyl]quinazolin-4-amine
SMILESNCc1scnc1-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(F)c3)c2c1
InChIInChI=1S/C25H19F2N5OS/c26-17-3-1-2-15(8-17)12-33-22-7-5-18(10-20(22)27)32-25-19-9-16(4-6-21(19)29-13-30-25)24-23(11-28)34-14-31-24/h1-10,13-14H,11-12,28H2,(H,29,30,32)
InChIKeyNFIMZLAZTFUOBS-UHFFFAOYSA-N
MW475.52 g/mol
LogP5.81
Rot. Bonds7

About 6-[5-(aminomethyl)-1,3-thiazol-4-yl]-N-[3-fluoro-4-[(3-fluorophenyl)methoxy]phenyl]quinazolin-4-amine

6-[5-(aminomethyl)-1,3-thiazol-4-yl]-N-[3-fluoro-4-[(3-fluorophenyl)methoxy]phenyl]quinazolin-4-amine (PubChem CID 68596481) has the molecular formula C25H19F2N5OS and a molecular weight of 475.52 g/mol. Its IUPAC name is 6-[5-(aminomethyl)-1,3-thiazol-4-yl]-N-[3-fluoro-4-[(3-fluorophenyl)methoxy]phenyl]quinazolin-4-amine.

Molecular Properties

Compound Name6-[5-(aminomethyl)-1,3-thiazol-4-yl]-N-[3-fluoro-4-[(3-fluorophenyl)methoxy]phenyl]quinazolin-4-amine
PubChem CID68596481
Molecular FormulaC25H19F2N5OS
Molecular Weight475.52 g/mol
Exact Mass475.13
IUPAC Name6-[5-(aminomethyl)-1,3-thiazol-4-yl]-N-[3-fluoro-4-[(3-fluorophenyl)methoxy]phenyl]quinazolin-4-amine
SMILESNCc1scnc1-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(F)c3)c2c1
InChIInChI=1S/C25H19F2N5OS/c26-17-3-1-2-15(8-17)12-33-22-7-5-18(10-20(22)27)32-25-19-9-16(4-6-21(19)29-13-30-25)24-23(11-28)34-14-31-24/h1-10,13-14H,11-12,28H2,(H,29,30,32)
InChIKeyNFIMZLAZTFUOBS-UHFFFAOYSA-N
XLogP5.81
TPSA85.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.52
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[5-(aminomethyl)-1,3-thiazol-4-yl]-N-[3-fluoro-4-[(3-fluorophenyl)methoxy]phenyl]quinazolin-4-amine?
The IUPAC name of 6-[5-(aminomethyl)-1,3-thiazol-4-yl]-N-[3-fluoro-4-[(3-fluorophenyl)methoxy]phenyl]quinazolin-4-amine (CID 68596481) is 6-[5-(aminomethyl)-1,3-thiazol-4-yl]-N-[3-fluoro-4-[(3-fluorophenyl)methoxy]phenyl]quinazolin-4-amine.
What is the SMILES notation for 6-[5-(aminomethyl)-1,3-thiazol-4-yl]-N-[3-fluoro-4-[(3-fluorophenyl)methoxy]phenyl]quinazolin-4-amine?
The canonical SMILES for 6-[5-(aminomethyl)-1,3-thiazol-4-yl]-N-[3-fluoro-4-[(3-fluorophenyl)methoxy]phenyl]quinazolin-4-amine is NCc1scnc1-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(F)c3)c2c1.
What is the InChIKey of 6-[5-(aminomethyl)-1,3-thiazol-4-yl]-N-[3-fluoro-4-[(3-fluorophenyl)methoxy]phenyl]quinazolin-4-amine?
The InChIKey is NFIMZLAZTFUOBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F2N5OS/c26-17-3-1-2-15(8-17)12-33-22-7-5-18(10-20(22)27)32-25-19-9-16(4-6-21(19)29-13-30-25)24-23(11-28)34-14-31-24/h1-10,13-14H,11-12,28H2,(H,29,30,32).
What are the key properties of 6-[5-(aminomethyl)-1,3-thiazol-4-yl]-N-[3-fluoro-4-[(3-fluorophenyl)methoxy]phenyl]quinazolin-4-amine?
6-[5-(aminomethyl)-1,3-thiazol-4-yl]-N-[3-fluoro-4-[(3-fluorophenyl)methoxy]phenyl]quinazolin-4-amine has a molecular weight of 475.52 g/mol, XLogP of 5.81, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(aminomethyl)-1,3-thiazol-4-yl]-N-[3-fluoro-4-[(3-fluorophenyl)methoxy]phenyl]quinazolin-4-amine is sourced from PubChem (CID 68596481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).