2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-piperidin-1-ylquinazoline;2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine

C47H45F3N8 — CID 68725828

About 2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-piperidin-1-ylquinazoline;2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine

2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-piperidin-1-ylquinazoline;2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine (PubChem CID 68725828) has the molecular formula C47H45F3N8 and a molecular weight of 778.93 g/mol. Its IUPAC name is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-piperidin-1-ylquinazoline;2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine.

Molecular Properties

• Compound Name: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-piperidin-1-ylquinazoline;2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine
• PubChem CID: 68725828
• Molecular Formula: C47H45F3N8
• Molecular Weight: 778.93 g/mol
• Exact Mass: 778.37
• IUPAC Name: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-piperidin-1-ylquinazoline;2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine
• SMILES: FC(F)(F)c1ccc(CNc2nc(N3CCc4ccccc4C3)nc3ccccc23)cc1.c1ccc2c(c1)CCN(c1nc(N3CCCCC3)c3ccccc3n1)C2
• InChI: InChI=1S/C25H21F3N4.C22H24N4/c26-25(27,28)20-11-9-17(10-12-20)15-29-23-21-7-3-4-8-22(21)30-24(31-23)32-14-13-18-5-1-2-6-19(18)16-32;1-6-13-25(14-7-1)21-19-10-4-5-11-20(19)23-22(24-21)26-15-12-17-8-2-3-9-18(17)16-26/h1-12H,13-16H2,(H,29,30,31);2-5,8-11H,1,6-7,12-16H2
• InChIKey: IMOIPFCTMUAHMR-UHFFFAOYSA-N
• XLogP: 10.01
• TPSA: 73.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	778.93
LogP ≤ 5	10.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-piperidin-1-ylquinazoline;2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine?

The IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-piperidin-1-ylquinazoline;2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine (CID 68725828) is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-piperidin-1-ylquinazoline;2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine.

What is the SMILES notation for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-piperidin-1-ylquinazoline;2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine?

The canonical SMILES for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-piperidin-1-ylquinazoline;2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine is FC(F)(F)c1ccc(CNc2nc(N3CCc4ccccc4C3)nc3ccccc23)cc1.c1ccc2c(c1)CCN(c1nc(N3CCCCC3)c3ccccc3n1)C2.

What is the InChIKey of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-piperidin-1-ylquinazoline;2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine?

The InChIKey is IMOIPFCTMUAHMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N4.C22H24N4/c26-25(27,28)20-11-9-17(10-12-20)15-29-23-21-7-3-4-8-22(21)30-24(31-23)32-14-13-18-5-1-2-6-19(18)16-32;1-6-13-25(14-7-1)21-19-10-4-5-11-20(19)23-22(24-21)26-15-12-17-8-2-3-9-18(17)16-26/h1-12H,13-16H2,(H,29,30,31);2-5,8-11H,1,6-7,12-16H2.

What are the key properties of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-piperidin-1-ylquinazoline;2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine?

2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-piperidin-1-ylquinazoline;2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine has a molecular weight of 778.93 g/mol, XLogP of 10.01, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-piperidin-1-ylquinazoline;2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine is sourced from PubChem (CID 68725828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).