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

C28H19F6N5O — CID 87780609

IUPAC2-(phenylmethoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
SMILESFC(F)(F)c1cccc(Nc2nc(COCc3ccccc3)nc3cc(-c4ncccc4C(F)(F)F)ccc23)n1
InChIInChI=1S/C28H19F6N5O/c29-27(30,31)20-8-5-13-35-25(20)18-11-12-19-21(14-18)36-24(16-40-15-17-6-2-1-3-7-17)39-26(19)38-23-10-4-9-22(37-23)28(32,33)34/h1-14H,15-16H2,(H,36,37,38,39)
InChIKeyTYZDWMHMWUPLQZ-UHFFFAOYSA-N
MW555.48 g/mol
LogP7.58
Rot. Bonds7

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

2-(phenylmethoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine (PubChem CID 87780609) has the molecular formula C28H19F6N5O and a molecular weight of 555.48 g/mol. Its IUPAC name is 2-(phenylmethoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine.

Molecular Properties

Compound Name2-(phenylmethoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
PubChem CID87780609
Molecular FormulaC28H19F6N5O
Molecular Weight555.48 g/mol
Exact Mass555.15
IUPAC Name2-(phenylmethoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
SMILESFC(F)(F)c1cccc(Nc2nc(COCc3ccccc3)nc3cc(-c4ncccc4C(F)(F)F)ccc23)n1
InChIInChI=1S/C28H19F6N5O/c29-27(30,31)20-8-5-13-35-25(20)18-11-12-19-21(14-18)36-24(16-40-15-17-6-2-1-3-7-17)39-26(19)38-23-10-4-9-22(37-23)28(32,33)34/h1-14H,15-16H2,(H,36,37,38,39)
InChIKeyTYZDWMHMWUPLQZ-UHFFFAOYSA-N
XLogP7.58
TPSA72.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.48
LogP ≤ 57.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(phenylmethoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
The IUPAC name of 2-(phenylmethoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine (CID 87780609) is 2-(phenylmethoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine.
What is the SMILES notation for 2-(phenylmethoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
The canonical SMILES for 2-(phenylmethoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine is FC(F)(F)c1cccc(Nc2nc(COCc3ccccc3)nc3cc(-c4ncccc4C(F)(F)F)ccc23)n1.
What is the InChIKey of 2-(phenylmethoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
The InChIKey is TYZDWMHMWUPLQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19F6N5O/c29-27(30,31)20-8-5-13-35-25(20)18-11-12-19-21(14-18)36-24(16-40-15-17-6-2-1-3-7-17)39-26(19)38-23-10-4-9-22(37-23)28(32,33)34/h1-14H,15-16H2,(H,36,37,38,39).
What are the key properties of 2-(phenylmethoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
2-(phenylmethoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine has a molecular weight of 555.48 g/mol, XLogP of 7.58, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(phenylmethoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine is sourced from PubChem (CID 87780609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).