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

C26H21F6N5O — CID 22030340

IUPAC2-(morpholin-4-ylmethyl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
SMILESFC(F)(F)c1ccc(Nc2nc(CN3CCOCC3)nc3cc(-c4ncccc4C(F)(F)F)ccc23)cc1
InChIInChI=1S/C26H21F6N5O/c27-25(28,29)17-4-6-18(7-5-17)34-24-19-8-3-16(23-20(26(30,31)32)2-1-9-33-23)14-21(19)35-22(36-24)15-37-10-12-38-13-11-37/h1-9,14H,10-13,15H2,(H,34,35,36)
InChIKeyHBYYKDDASDGOCP-UHFFFAOYSA-N
MW533.48 g/mol
LogP6.31
Rot. Bonds5

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

2-(morpholin-4-ylmethyl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine (PubChem CID 22030340) has the molecular formula C26H21F6N5O and a molecular weight of 533.48 g/mol. Its IUPAC name is 2-(morpholin-4-ylmethyl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine.

Molecular Properties

Compound Name2-(morpholin-4-ylmethyl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
PubChem CID22030340
Molecular FormulaC26H21F6N5O
Molecular Weight533.48 g/mol
Exact Mass533.17
IUPAC Name2-(morpholin-4-ylmethyl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
SMILESFC(F)(F)c1ccc(Nc2nc(CN3CCOCC3)nc3cc(-c4ncccc4C(F)(F)F)ccc23)cc1
InChIInChI=1S/C26H21F6N5O/c27-25(28,29)17-4-6-18(7-5-17)34-24-19-8-3-16(23-20(26(30,31)32)2-1-9-33-23)14-21(19)35-22(36-24)15-37-10-12-38-13-11-37/h1-9,14H,10-13,15H2,(H,34,35,36)
InChIKeyHBYYKDDASDGOCP-UHFFFAOYSA-N
XLogP6.31
TPSA63.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.48
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(morpholin-4-ylmethyl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
The IUPAC name of 2-(morpholin-4-ylmethyl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine (CID 22030340) is 2-(morpholin-4-ylmethyl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine.
What is the SMILES notation for 2-(morpholin-4-ylmethyl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
The canonical SMILES for 2-(morpholin-4-ylmethyl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine is FC(F)(F)c1ccc(Nc2nc(CN3CCOCC3)nc3cc(-c4ncccc4C(F)(F)F)ccc23)cc1.
What is the InChIKey of 2-(morpholin-4-ylmethyl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
The InChIKey is HBYYKDDASDGOCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F6N5O/c27-25(28,29)17-4-6-18(7-5-17)34-24-19-8-3-16(23-20(26(30,31)32)2-1-9-33-23)14-21(19)35-22(36-24)15-37-10-12-38-13-11-37/h1-9,14H,10-13,15H2,(H,34,35,36).
What are the key properties of 2-(morpholin-4-ylmethyl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
2-(morpholin-4-ylmethyl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine has a molecular weight of 533.48 g/mol, XLogP of 6.31, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(morpholin-4-ylmethyl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine is sourced from PubChem (CID 22030340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).