2-(azepan-1-ylmethyl)-N-[2-(trifluoromethyl)-1,2-dihydropyridin-5-yl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine

C27H26F6N6 — CID 162580352

About 2-(azepan-1-ylmethyl)-N-[2-(trifluoromethyl)-1,2-dihydropyridin-5-yl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine

2-(azepan-1-ylmethyl)-N-[2-(trifluoromethyl)-1,2-dihydropyridin-5-yl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine (PubChem CID 162580352) has the molecular formula C27H26F6N6 and a molecular weight of 548.54 g/mol. Its IUPAC name is 2-(azepan-1-ylmethyl)-N-[2-(trifluoromethyl)-1,2-dihydropyridin-5-yl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine.

Molecular Properties

• Compound Name: 2-(azepan-1-ylmethyl)-N-[2-(trifluoromethyl)-1,2-dihydropyridin-5-yl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
• PubChem CID: 162580352
• Molecular Formula: C27H26F6N6
• Molecular Weight: 548.54 g/mol
• Exact Mass: 548.21
• IUPAC Name: 2-(azepan-1-ylmethyl)-N-[2-(trifluoromethyl)-1,2-dihydropyridin-5-yl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
• SMILES: FC(F)(F)c1cccnc1-c1ccc2c(NC3=CNC(C(F)(F)F)C=C3)nc(CN3CCCCCC3)nc2c1
• InChI: InChI=1S/C27H26F6N6/c28-26(29,30)20-6-5-11-34-24(20)17-7-9-19-21(14-17)37-23(16-39-12-3-1-2-4-13-39)38-25(19)36-18-8-10-22(35-15-18)27(31,32)33/h5-11,14-15,22,35H,1-4,12-13,16H2,(H,36,37,38)
• InChIKey: NMISMAZHYFSYNO-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 65.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.54
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-ylmethyl)-N-[2-(trifluoromethyl)-1,2-dihydropyridin-5-yl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?

The IUPAC name of 2-(azepan-1-ylmethyl)-N-[2-(trifluoromethyl)-1,2-dihydropyridin-5-yl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine (CID 162580352) is 2-(azepan-1-ylmethyl)-N-[2-(trifluoromethyl)-1,2-dihydropyridin-5-yl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine.

What is the SMILES notation for 2-(azepan-1-ylmethyl)-N-[2-(trifluoromethyl)-1,2-dihydropyridin-5-yl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?

The canonical SMILES for 2-(azepan-1-ylmethyl)-N-[2-(trifluoromethyl)-1,2-dihydropyridin-5-yl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine is FC(F)(F)c1cccnc1-c1ccc2c(NC3=CNC(C(F)(F)F)C=C3)nc(CN3CCCCCC3)nc2c1.

What is the InChIKey of 2-(azepan-1-ylmethyl)-N-[2-(trifluoromethyl)-1,2-dihydropyridin-5-yl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?

The InChIKey is NMISMAZHYFSYNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F6N6/c28-26(29,30)20-6-5-11-34-24(20)17-7-9-19-21(14-17)37-23(16-39-12-3-1-2-4-13-39)38-25(19)36-18-8-10-22(35-15-18)27(31,32)33/h5-11,14-15,22,35H,1-4,12-13,16H2,(H,36,37,38).

What are the key properties of 2-(azepan-1-ylmethyl)-N-[2-(trifluoromethyl)-1,2-dihydropyridin-5-yl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?

2-(azepan-1-ylmethyl)-N-[2-(trifluoromethyl)-1,2-dihydropyridin-5-yl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine has a molecular weight of 548.54 g/mol, XLogP of 6.43, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(azepan-1-ylmethyl)-N-[2-(trifluoromethyl)-1,2-dihydropyridin-5-yl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine is sourced from PubChem (CID 162580352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).