2-(morpholin-4-ylmethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[5-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine

C25H20F6N6O — CID 22030387

IUPAC2-(morpholin-4-ylmethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[5-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
SMILESFC(F)(F)c1ccc(Nc2nc(CN3CCOCC3)nc3cc(-c4ncccc4C(F)(F)F)ccc23)nc1
InChIInChI=1S/C25H20F6N6O/c26-24(27,28)16-4-6-20(33-13-16)35-23-17-5-3-15(22-18(25(29,30)31)2-1-7-32-22)12-19(17)34-21(36-23)14-37-8-10-38-11-9-37/h1-7,12-13H,8-11,14H2,(H,33,34,35,36)
InChIKeyOBCGDMIPKZHFCD-UHFFFAOYSA-N
MW534.46 g/mol
LogP5.70
Rot. Bonds5

About 2-(morpholin-4-ylmethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[5-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine

2-(morpholin-4-ylmethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[5-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine (PubChem CID 22030387) has the molecular formula C25H20F6N6O and a molecular weight of 534.46 g/mol. Its IUPAC name is 2-(morpholin-4-ylmethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[5-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine.

Molecular Properties

Compound Name2-(morpholin-4-ylmethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[5-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
PubChem CID22030387
Molecular FormulaC25H20F6N6O
Molecular Weight534.46 g/mol
Exact Mass534.16
IUPAC Name2-(morpholin-4-ylmethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[5-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
SMILESFC(F)(F)c1ccc(Nc2nc(CN3CCOCC3)nc3cc(-c4ncccc4C(F)(F)F)ccc23)nc1
InChIInChI=1S/C25H20F6N6O/c26-24(27,28)16-4-6-20(33-13-16)35-23-17-5-3-15(22-18(25(29,30)31)2-1-7-32-22)12-19(17)34-21(36-23)14-37-8-10-38-11-9-37/h1-7,12-13H,8-11,14H2,(H,33,34,35,36)
InChIKeyOBCGDMIPKZHFCD-UHFFFAOYSA-N
XLogP5.70
TPSA76.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.46
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(morpholin-4-ylmethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[5-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
The IUPAC name of 2-(morpholin-4-ylmethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[5-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine (CID 22030387) is 2-(morpholin-4-ylmethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[5-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine.
What is the SMILES notation for 2-(morpholin-4-ylmethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[5-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
The canonical SMILES for 2-(morpholin-4-ylmethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[5-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine is FC(F)(F)c1ccc(Nc2nc(CN3CCOCC3)nc3cc(-c4ncccc4C(F)(F)F)ccc23)nc1.
What is the InChIKey of 2-(morpholin-4-ylmethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[5-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
The InChIKey is OBCGDMIPKZHFCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F6N6O/c26-24(27,28)16-4-6-20(33-13-16)35-23-17-5-3-15(22-18(25(29,30)31)2-1-7-32-22)12-19(17)34-21(36-23)14-37-8-10-38-11-9-37/h1-7,12-13H,8-11,14H2,(H,33,34,35,36).
What are the key properties of 2-(morpholin-4-ylmethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[5-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
2-(morpholin-4-ylmethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[5-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine has a molecular weight of 534.46 g/mol, XLogP of 5.70, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(morpholin-4-ylmethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[5-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine is sourced from PubChem (CID 22030387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).