2-[(6-methoxy-2-pyridin-3-ylquinazolin-4-yl)amino]-N-[1-[4-(trifluoromethyl)phenyl]ethyl]benzamide

C30H24F3N5O2 — CID 71274360

IUPAC2-[(6-methoxy-2-pyridin-3-ylquinazolin-4-yl)amino]-N-[1-[4-(trifluoromethyl)phenyl]ethyl]benzamide
SMILESCOc1ccc2nc(-c3cccnc3)nc(Nc3ccccc3C(=O)NC(C)c3ccc(C(F)(F)F)cc3)c2c1
InChIInChI=1S/C30H24F3N5O2/c1-18(19-9-11-21(12-10-19)30(31,32)33)35-29(39)23-7-3-4-8-25(23)37-28-24-16-22(40-2)13-14-26(24)36-27(38-28)20-6-5-15-34-17-20/h3-18H,1-2H3,(H,35,39)(H,36,37,38)
InChIKeyFWVOCMHUWYZNMR-UHFFFAOYSA-N
MW543.55 g/mol
LogP6.95
Rot. Bonds7

About 2-[(6-methoxy-2-pyridin-3-ylquinazolin-4-yl)amino]-N-[1-[4-(trifluoromethyl)phenyl]ethyl]benzamide

2-[(6-methoxy-2-pyridin-3-ylquinazolin-4-yl)amino]-N-[1-[4-(trifluoromethyl)phenyl]ethyl]benzamide (PubChem CID 71274360) has the molecular formula C30H24F3N5O2 and a molecular weight of 543.55 g/mol. Its IUPAC name is 2-[(6-methoxy-2-pyridin-3-ylquinazolin-4-yl)amino]-N-[1-[4-(trifluoromethyl)phenyl]ethyl]benzamide.

Molecular Properties

Compound Name2-[(6-methoxy-2-pyridin-3-ylquinazolin-4-yl)amino]-N-[1-[4-(trifluoromethyl)phenyl]ethyl]benzamide
PubChem CID71274360
Molecular FormulaC30H24F3N5O2
Molecular Weight543.55 g/mol
Exact Mass543.19
IUPAC Name2-[(6-methoxy-2-pyridin-3-ylquinazolin-4-yl)amino]-N-[1-[4-(trifluoromethyl)phenyl]ethyl]benzamide
SMILESCOc1ccc2nc(-c3cccnc3)nc(Nc3ccccc3C(=O)NC(C)c3ccc(C(F)(F)F)cc3)c2c1
InChIInChI=1S/C30H24F3N5O2/c1-18(19-9-11-21(12-10-19)30(31,32)33)35-29(39)23-7-3-4-8-25(23)37-28-24-16-22(40-2)13-14-26(24)36-27(38-28)20-6-5-15-34-17-20/h3-18H,1-2H3,(H,35,39)(H,36,37,38)
InChIKeyFWVOCMHUWYZNMR-UHFFFAOYSA-N
XLogP6.95
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.55
LogP ≤ 56.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-methoxy-2-pyridin-3-ylquinazolin-4-yl)amino]-N-[1-[4-(trifluoromethyl)phenyl]ethyl]benzamide?
The IUPAC name of 2-[(6-methoxy-2-pyridin-3-ylquinazolin-4-yl)amino]-N-[1-[4-(trifluoromethyl)phenyl]ethyl]benzamide (CID 71274360) is 2-[(6-methoxy-2-pyridin-3-ylquinazolin-4-yl)amino]-N-[1-[4-(trifluoromethyl)phenyl]ethyl]benzamide.
What is the SMILES notation for 2-[(6-methoxy-2-pyridin-3-ylquinazolin-4-yl)amino]-N-[1-[4-(trifluoromethyl)phenyl]ethyl]benzamide?
The canonical SMILES for 2-[(6-methoxy-2-pyridin-3-ylquinazolin-4-yl)amino]-N-[1-[4-(trifluoromethyl)phenyl]ethyl]benzamide is COc1ccc2nc(-c3cccnc3)nc(Nc3ccccc3C(=O)NC(C)c3ccc(C(F)(F)F)cc3)c2c1.
What is the InChIKey of 2-[(6-methoxy-2-pyridin-3-ylquinazolin-4-yl)amino]-N-[1-[4-(trifluoromethyl)phenyl]ethyl]benzamide?
The InChIKey is FWVOCMHUWYZNMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24F3N5O2/c1-18(19-9-11-21(12-10-19)30(31,32)33)35-29(39)23-7-3-4-8-25(23)37-28-24-16-22(40-2)13-14-26(24)36-27(38-28)20-6-5-15-34-17-20/h3-18H,1-2H3,(H,35,39)(H,36,37,38).
What are the key properties of 2-[(6-methoxy-2-pyridin-3-ylquinazolin-4-yl)amino]-N-[1-[4-(trifluoromethyl)phenyl]ethyl]benzamide?
2-[(6-methoxy-2-pyridin-3-ylquinazolin-4-yl)amino]-N-[1-[4-(trifluoromethyl)phenyl]ethyl]benzamide has a molecular weight of 543.55 g/mol, XLogP of 6.95, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-methoxy-2-pyridin-3-ylquinazolin-4-yl)amino]-N-[1-[4-(trifluoromethyl)phenyl]ethyl]benzamide is sourced from PubChem (CID 71274360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).