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

C29H22F3N5O2 — CID 71274358

IUPAC2-[(6-methoxy-2-pyridin-3-ylquinazolin-4-yl)amino]-N-[[2-(trifluoromethyl)phenyl]methyl]benzamide
SMILESCOc1ccc2nc(-c3cccnc3)nc(Nc3ccccc3C(=O)NCc3ccccc3C(F)(F)F)c2c1
InChIInChI=1S/C29H22F3N5O2/c1-39-20-12-13-25-22(15-20)27(37-26(35-25)19-8-6-14-33-16-19)36-24-11-5-3-9-21(24)28(38)34-17-18-7-2-4-10-23(18)29(30,31)32/h2-16H,17H2,1H3,(H,34,38)(H,35,36,37)
InChIKeyRNJAAELLVVWEDP-UHFFFAOYSA-N
MW529.52 g/mol
LogP6.39
Rot. Bonds7

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

2-[(6-methoxy-2-pyridin-3-ylquinazolin-4-yl)amino]-N-[[2-(trifluoromethyl)phenyl]methyl]benzamide (PubChem CID 71274358) has the molecular formula C29H22F3N5O2 and a molecular weight of 529.52 g/mol. Its IUPAC name is 2-[(6-methoxy-2-pyridin-3-ylquinazolin-4-yl)amino]-N-[[2-(trifluoromethyl)phenyl]methyl]benzamide.

Molecular Properties

Compound Name2-[(6-methoxy-2-pyridin-3-ylquinazolin-4-yl)amino]-N-[[2-(trifluoromethyl)phenyl]methyl]benzamide
PubChem CID71274358
Molecular FormulaC29H22F3N5O2
Molecular Weight529.52 g/mol
Exact Mass529.17
IUPAC Name2-[(6-methoxy-2-pyridin-3-ylquinazolin-4-yl)amino]-N-[[2-(trifluoromethyl)phenyl]methyl]benzamide
SMILESCOc1ccc2nc(-c3cccnc3)nc(Nc3ccccc3C(=O)NCc3ccccc3C(F)(F)F)c2c1
InChIInChI=1S/C29H22F3N5O2/c1-39-20-12-13-25-22(15-20)27(37-26(35-25)19-8-6-14-33-16-19)36-24-11-5-3-9-21(24)28(38)34-17-18-7-2-4-10-23(18)29(30,31)32/h2-16H,17H2,1H3,(H,34,38)(H,35,36,37)
InChIKeyRNJAAELLVVWEDP-UHFFFAOYSA-N
XLogP6.39
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.52
LogP ≤ 56.39
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-[[2-(trifluoromethyl)phenyl]methyl]benzamide?
The IUPAC name of 2-[(6-methoxy-2-pyridin-3-ylquinazolin-4-yl)amino]-N-[[2-(trifluoromethyl)phenyl]methyl]benzamide (CID 71274358) is 2-[(6-methoxy-2-pyridin-3-ylquinazolin-4-yl)amino]-N-[[2-(trifluoromethyl)phenyl]methyl]benzamide.
What is the SMILES notation for 2-[(6-methoxy-2-pyridin-3-ylquinazolin-4-yl)amino]-N-[[2-(trifluoromethyl)phenyl]methyl]benzamide?
The canonical SMILES for 2-[(6-methoxy-2-pyridin-3-ylquinazolin-4-yl)amino]-N-[[2-(trifluoromethyl)phenyl]methyl]benzamide is COc1ccc2nc(-c3cccnc3)nc(Nc3ccccc3C(=O)NCc3ccccc3C(F)(F)F)c2c1.
What is the InChIKey of 2-[(6-methoxy-2-pyridin-3-ylquinazolin-4-yl)amino]-N-[[2-(trifluoromethyl)phenyl]methyl]benzamide?
The InChIKey is RNJAAELLVVWEDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22F3N5O2/c1-39-20-12-13-25-22(15-20)27(37-26(35-25)19-8-6-14-33-16-19)36-24-11-5-3-9-21(24)28(38)34-17-18-7-2-4-10-23(18)29(30,31)32/h2-16H,17H2,1H3,(H,34,38)(H,35,36,37).
What are the key properties of 2-[(6-methoxy-2-pyridin-3-ylquinazolin-4-yl)amino]-N-[[2-(trifluoromethyl)phenyl]methyl]benzamide?
2-[(6-methoxy-2-pyridin-3-ylquinazolin-4-yl)amino]-N-[[2-(trifluoromethyl)phenyl]methyl]benzamide has a molecular weight of 529.52 g/mol, XLogP of 6.39, 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-[[2-(trifluoromethyl)phenyl]methyl]benzamide is sourced from PubChem (CID 71274358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).