2-(pyridin-4-ylmethoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-amine

C27H18F6N6O — CID 22030042

IUPAC2-(pyridin-4-ylmethoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-amine
SMILESFC(F)(F)c1ccc(Nc2nc(COCc3ccncc3)nc3cc(-c4ncccc4C(F)(F)F)ccc23)cn1
InChIInChI=1S/C27H18F6N6O/c28-26(29,30)20-2-1-9-35-24(20)17-3-5-19-21(12-17)38-23(15-40-14-16-7-10-34-11-8-16)39-25(19)37-18-4-6-22(36-13-18)27(31,32)33/h1-13H,14-15H2,(H,37,38,39)
InChIKeyQTLXQSFZVVDUDL-UHFFFAOYSA-N
MW556.47 g/mol
LogP6.98
Rot. Bonds7

About 2-(pyridin-4-ylmethoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-amine

2-(pyridin-4-ylmethoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-amine (PubChem CID 22030042) has the molecular formula C27H18F6N6O and a molecular weight of 556.47 g/mol. Its IUPAC name is 2-(pyridin-4-ylmethoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-amine.

Molecular Properties

Compound Name2-(pyridin-4-ylmethoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-amine
PubChem CID22030042
Molecular FormulaC27H18F6N6O
Molecular Weight556.47 g/mol
Exact Mass556.14
IUPAC Name2-(pyridin-4-ylmethoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-amine
SMILESFC(F)(F)c1ccc(Nc2nc(COCc3ccncc3)nc3cc(-c4ncccc4C(F)(F)F)ccc23)cn1
InChIInChI=1S/C27H18F6N6O/c28-26(29,30)20-2-1-9-35-24(20)17-3-5-19-21(12-17)38-23(15-40-14-16-7-10-34-11-8-16)39-25(19)37-18-4-6-22(36-13-18)27(31,32)33/h1-13H,14-15H2,(H,37,38,39)
InChIKeyQTLXQSFZVVDUDL-UHFFFAOYSA-N
XLogP6.98
TPSA85.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.47
LogP ≤ 56.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(pyridin-4-ylmethoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-amine?
The IUPAC name of 2-(pyridin-4-ylmethoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-amine (CID 22030042) is 2-(pyridin-4-ylmethoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-amine.
What is the SMILES notation for 2-(pyridin-4-ylmethoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-amine?
The canonical SMILES for 2-(pyridin-4-ylmethoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-amine is FC(F)(F)c1ccc(Nc2nc(COCc3ccncc3)nc3cc(-c4ncccc4C(F)(F)F)ccc23)cn1.
What is the InChIKey of 2-(pyridin-4-ylmethoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-amine?
The InChIKey is QTLXQSFZVVDUDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18F6N6O/c28-26(29,30)20-2-1-9-35-24(20)17-3-5-19-21(12-17)38-23(15-40-14-16-7-10-34-11-8-16)39-25(19)37-18-4-6-22(36-13-18)27(31,32)33/h1-13H,14-15H2,(H,37,38,39).
What are the key properties of 2-(pyridin-4-ylmethoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-amine?
2-(pyridin-4-ylmethoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-amine has a molecular weight of 556.47 g/mol, XLogP of 6.98, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pyridin-4-ylmethoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-amine is sourced from PubChem (CID 22030042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).