3-[7-methoxy-2-(propan-2-ylamino)-8-pyridin-2-ylquinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide

C32H28F3N5O2 — CID 66922089

About 3-[7-methoxy-2-(propan-2-ylamino)-8-pyridin-2-ylquinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide

3-[7-methoxy-2-(propan-2-ylamino)-8-pyridin-2-ylquinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide (PubChem CID 66922089) has the molecular formula C32H28F3N5O2 and a molecular weight of 571.60 g/mol. Its IUPAC name is 3-[7-methoxy-2-(propan-2-ylamino)-8-pyridin-2-ylquinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

• Compound Name: 3-[7-methoxy-2-(propan-2-ylamino)-8-pyridin-2-ylquinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
• PubChem CID: 66922089
• Molecular Formula: C32H28F3N5O2
• Molecular Weight: 571.60 g/mol
• Exact Mass: 571.22
• IUPAC Name: 3-[7-methoxy-2-(propan-2-ylamino)-8-pyridin-2-ylquinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
• SMILES: COc1c(-c2cc(C(=O)Nc3cccc(C(F)(F)F)c3)ccc2C)cc2cnc(NC(C)C)nc2c1-c1ccccn1
• InChI: InChI=1S/C32H28F3N5O2/c1-18(2)38-31-37-17-21-15-25(29(42-4)27(28(21)40-31)26-10-5-6-13-36-26)24-14-20(12-11-19(24)3)30(41)39-23-9-7-8-22(16-23)32(33,34)35/h5-18H,1-4H3,(H,39,41)(H,37,38,40)
• InChIKey: QMMOIMGMADYWIU-UHFFFAOYSA-N
• XLogP: 7.77
• TPSA: 89.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.60
LogP ≤ 5	7.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[7-methoxy-2-(propan-2-ylamino)-8-pyridin-2-ylquinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide?

The IUPAC name of 3-[7-methoxy-2-(propan-2-ylamino)-8-pyridin-2-ylquinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide (CID 66922089) is 3-[7-methoxy-2-(propan-2-ylamino)-8-pyridin-2-ylquinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide.

What is the SMILES notation for 3-[7-methoxy-2-(propan-2-ylamino)-8-pyridin-2-ylquinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide?

The canonical SMILES for 3-[7-methoxy-2-(propan-2-ylamino)-8-pyridin-2-ylquinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide is COc1c(-c2cc(C(=O)Nc3cccc(C(F)(F)F)c3)ccc2C)cc2cnc(NC(C)C)nc2c1-c1ccccn1.

What is the InChIKey of 3-[7-methoxy-2-(propan-2-ylamino)-8-pyridin-2-ylquinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide?

The InChIKey is QMMOIMGMADYWIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28F3N5O2/c1-18(2)38-31-37-17-21-15-25(29(42-4)27(28(21)40-31)26-10-5-6-13-36-26)24-14-20(12-11-19(24)3)30(41)39-23-9-7-8-22(16-23)32(33,34)35/h5-18H,1-4H3,(H,39,41)(H,37,38,40).

What are the key properties of 3-[7-methoxy-2-(propan-2-ylamino)-8-pyridin-2-ylquinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide?

3-[7-methoxy-2-(propan-2-ylamino)-8-pyridin-2-ylquinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 571.60 g/mol, XLogP of 7.77, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-methoxy-2-(propan-2-ylamino)-8-pyridin-2-ylquinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 66922089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).