5,8-difluoro-N-[2-[3-methoxy-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]ethyl]quinazolin-4-amine

C23H17F5N4O2 — CID 59222946

IUPAC5,8-difluoro-N-[2-[3-methoxy-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]ethyl]quinazolin-4-amine
SMILESCOc1cc(CCNc2ncnc3c(F)ccc(F)c23)ccc1Oc1ccnc(C(F)(F)F)c1
InChIInChI=1S/C23H17F5N4O2/c1-33-18-10-13(2-5-17(18)34-14-7-9-29-19(11-14)23(26,27)28)6-8-30-22-20-15(24)3-4-16(25)21(20)31-12-32-22/h2-5,7,9-12H,6,8H2,1H3,(H,30,31,32)
InChIKeyRGMZFOGSIIVWCC-UHFFFAOYSA-N
MW476.41 g/mol
LogP5.78
Rot. Bonds7

About 5,8-difluoro-N-[2-[3-methoxy-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]ethyl]quinazolin-4-amine

5,8-difluoro-N-[2-[3-methoxy-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]ethyl]quinazolin-4-amine (PubChem CID 59222946) has the molecular formula C23H17F5N4O2 and a molecular weight of 476.41 g/mol. Its IUPAC name is 5,8-difluoro-N-[2-[3-methoxy-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]ethyl]quinazolin-4-amine.

Molecular Properties

Compound Name5,8-difluoro-N-[2-[3-methoxy-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]ethyl]quinazolin-4-amine
PubChem CID59222946
Molecular FormulaC23H17F5N4O2
Molecular Weight476.41 g/mol
Exact Mass476.13
IUPAC Name5,8-difluoro-N-[2-[3-methoxy-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]ethyl]quinazolin-4-amine
SMILESCOc1cc(CCNc2ncnc3c(F)ccc(F)c23)ccc1Oc1ccnc(C(F)(F)F)c1
InChIInChI=1S/C23H17F5N4O2/c1-33-18-10-13(2-5-17(18)34-14-7-9-29-19(11-14)23(26,27)28)6-8-30-22-20-15(24)3-4-16(25)21(20)31-12-32-22/h2-5,7,9-12H,6,8H2,1H3,(H,30,31,32)
InChIKeyRGMZFOGSIIVWCC-UHFFFAOYSA-N
XLogP5.78
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.41
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5,8-difluoro-N-[2-[3-methoxy-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]ethyl]quinazolin-4-amine?
The IUPAC name of 5,8-difluoro-N-[2-[3-methoxy-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]ethyl]quinazolin-4-amine (CID 59222946) is 5,8-difluoro-N-[2-[3-methoxy-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]ethyl]quinazolin-4-amine.
What is the SMILES notation for 5,8-difluoro-N-[2-[3-methoxy-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]ethyl]quinazolin-4-amine?
The canonical SMILES for 5,8-difluoro-N-[2-[3-methoxy-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]ethyl]quinazolin-4-amine is COc1cc(CCNc2ncnc3c(F)ccc(F)c23)ccc1Oc1ccnc(C(F)(F)F)c1.
What is the InChIKey of 5,8-difluoro-N-[2-[3-methoxy-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]ethyl]quinazolin-4-amine?
The InChIKey is RGMZFOGSIIVWCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F5N4O2/c1-33-18-10-13(2-5-17(18)34-14-7-9-29-19(11-14)23(26,27)28)6-8-30-22-20-15(24)3-4-16(25)21(20)31-12-32-22/h2-5,7,9-12H,6,8H2,1H3,(H,30,31,32).
What are the key properties of 5,8-difluoro-N-[2-[3-methoxy-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]ethyl]quinazolin-4-amine?
5,8-difluoro-N-[2-[3-methoxy-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]ethyl]quinazolin-4-amine has a molecular weight of 476.41 g/mol, XLogP of 5.78, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8-difluoro-N-[2-[3-methoxy-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]ethyl]quinazolin-4-amine is sourced from PubChem (CID 59222946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).