N-[2-[4-[[4,5-difluoro-6-(trifluoromethyl)-2-pyridinyl]oxy]-3-methylphenyl]ethyl]-5,8-difluoroquinazolin-4-amine

C23H15F7N4O — CID 46184388

IUPACN-[2-[4-[[4,5-difluoro-6-(trifluoromethyl)-2-pyridinyl]oxy]-3-methylphenyl]ethyl]-5,8-difluoroquinazolin-4-amine
SMILESCc1cc(CCNc2ncnc3c(F)ccc(F)c23)ccc1Oc1cc(F)c(F)c(C(F)(F)F)n1
InChIInChI=1S/C23H15F7N4O/c1-11-8-12(6-7-31-22-18-13(24)3-4-14(25)20(18)32-10-33-22)2-5-16(11)35-17-9-15(26)19(27)21(34-17)23(28,29)30/h2-5,8-10H,6-7H2,1H3,(H,31,32,33)
InChIKeyDNSYYIWCDBPJBN-UHFFFAOYSA-N
MW496.39 g/mol
LogP6.36
Rot. Bonds6

About N-[2-[4-[[4,5-difluoro-6-(trifluoromethyl)-2-pyridinyl]oxy]-3-methylphenyl]ethyl]-5,8-difluoroquinazolin-4-amine

N-[2-[4-[[4,5-difluoro-6-(trifluoromethyl)-2-pyridinyl]oxy]-3-methylphenyl]ethyl]-5,8-difluoroquinazolin-4-amine (PubChem CID 46184388) has the molecular formula C23H15F7N4O and a molecular weight of 496.39 g/mol. Its IUPAC name is N-[2-[4-[[4,5-difluoro-6-(trifluoromethyl)-2-pyridinyl]oxy]-3-methylphenyl]ethyl]-5,8-difluoroquinazolin-4-amine.

Molecular Properties

Compound NameN-[2-[4-[[4,5-difluoro-6-(trifluoromethyl)-2-pyridinyl]oxy]-3-methylphenyl]ethyl]-5,8-difluoroquinazolin-4-amine
PubChem CID46184388
Molecular FormulaC23H15F7N4O
Molecular Weight496.39 g/mol
Exact Mass496.11
IUPAC NameN-[2-[4-[[4,5-difluoro-6-(trifluoromethyl)-2-pyridinyl]oxy]-3-methylphenyl]ethyl]-5,8-difluoroquinazolin-4-amine
SMILESCc1cc(CCNc2ncnc3c(F)ccc(F)c23)ccc1Oc1cc(F)c(F)c(C(F)(F)F)n1
InChIInChI=1S/C23H15F7N4O/c1-11-8-12(6-7-31-22-18-13(24)3-4-14(25)20(18)32-10-33-22)2-5-16(11)35-17-9-15(26)19(27)21(34-17)23(28,29)30/h2-5,8-10H,6-7H2,1H3,(H,31,32,33)
InChIKeyDNSYYIWCDBPJBN-UHFFFAOYSA-N
XLogP6.36
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.39
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[[4,5-difluoro-6-(trifluoromethyl)-2-pyridinyl]oxy]-3-methylphenyl]ethyl]-5,8-difluoroquinazolin-4-amine?
The IUPAC name of N-[2-[4-[[4,5-difluoro-6-(trifluoromethyl)-2-pyridinyl]oxy]-3-methylphenyl]ethyl]-5,8-difluoroquinazolin-4-amine (CID 46184388) is N-[2-[4-[[4,5-difluoro-6-(trifluoromethyl)-2-pyridinyl]oxy]-3-methylphenyl]ethyl]-5,8-difluoroquinazolin-4-amine.
What is the SMILES notation for N-[2-[4-[[4,5-difluoro-6-(trifluoromethyl)-2-pyridinyl]oxy]-3-methylphenyl]ethyl]-5,8-difluoroquinazolin-4-amine?
The canonical SMILES for N-[2-[4-[[4,5-difluoro-6-(trifluoromethyl)-2-pyridinyl]oxy]-3-methylphenyl]ethyl]-5,8-difluoroquinazolin-4-amine is Cc1cc(CCNc2ncnc3c(F)ccc(F)c23)ccc1Oc1cc(F)c(F)c(C(F)(F)F)n1.
What is the InChIKey of N-[2-[4-[[4,5-difluoro-6-(trifluoromethyl)-2-pyridinyl]oxy]-3-methylphenyl]ethyl]-5,8-difluoroquinazolin-4-amine?
The InChIKey is DNSYYIWCDBPJBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F7N4O/c1-11-8-12(6-7-31-22-18-13(24)3-4-14(25)20(18)32-10-33-22)2-5-16(11)35-17-9-15(26)19(27)21(34-17)23(28,29)30/h2-5,8-10H,6-7H2,1H3,(H,31,32,33).
What are the key properties of N-[2-[4-[[4,5-difluoro-6-(trifluoromethyl)-2-pyridinyl]oxy]-3-methylphenyl]ethyl]-5,8-difluoroquinazolin-4-amine?
N-[2-[4-[[4,5-difluoro-6-(trifluoromethyl)-2-pyridinyl]oxy]-3-methylphenyl]ethyl]-5,8-difluoroquinazolin-4-amine has a molecular weight of 496.39 g/mol, XLogP of 6.36, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[[4,5-difluoro-6-(trifluoromethyl)-2-pyridinyl]oxy]-3-methylphenyl]ethyl]-5,8-difluoroquinazolin-4-amine is sourced from PubChem (CID 46184388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).