4-[4-(tert-butylamino)piperidin-1-yl]-N-[(4-chlorophenyl)methyl]-8-fluoro-7-methylquinolin-2-amine

C52H64Cl2F2N8 — CID 157151518

About 4-[4-(tert-butylamino)piperidin-1-yl]-N-[(4-chlorophenyl)methyl]-8-fluoro-7-methylquinolin-2-amine

4-[4-(tert-butylamino)piperidin-1-yl]-N-[(4-chlorophenyl)methyl]-8-fluoro-7-methylquinolin-2-amine (PubChem CID 157151518) has the molecular formula C52H64Cl2F2N8 and a molecular weight of 910.04 g/mol. Its IUPAC name is 4-[4-(tert-butylamino)piperidin-1-yl]-N-[(4-chlorophenyl)methyl]-8-fluoro-7-methylquinolin-2-amine.

Molecular Properties

• Compound Name: 4-[4-(tert-butylamino)piperidin-1-yl]-N-[(4-chlorophenyl)methyl]-8-fluoro-7-methylquinolin-2-amine
• PubChem CID: 157151518
• Molecular Formula: C52H64Cl2F2N8
• Molecular Weight: 910.04 g/mol
• Exact Mass: 908.46
• IUPAC Name: 4-[4-(tert-butylamino)piperidin-1-yl]-N-[(4-chlorophenyl)methyl]-8-fluoro-7-methylquinolin-2-amine
• SMILES: Cc1ccc2c(N3CCC(NC(C)(C)C)CC3)cc(NCc3ccc(Cl)cc3)nc2c1F.Cc1ccc2c(N3CCC(NC(C)(C)C)CC3)cc(NCc3ccc(Cl)cc3)nc2c1F
• InChI: InChI=1S/2C26H32ClFN4/c2*1-17-5-10-21-22(32-13-11-20(12-14-32)31-26(2,3)4)15-23(30-25(21)24(17)28)29-16-18-6-8-19(27)9-7-18/h2*5-10,15,20,31H,11-14,16H2,1-4H3,(H,29,30)
• InChIKey: ALHQATOQFNDJFK-UHFFFAOYSA-N
• XLogP: 12.61
• TPSA: 80.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	910.04
LogP ≤ 5	12.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[4-(tert-butylamino)piperidin-1-yl]-N-[(4-chlorophenyl)methyl]-8-fluoro-7-methylquinolin-2-amine?

The IUPAC name of 4-[4-(tert-butylamino)piperidin-1-yl]-N-[(4-chlorophenyl)methyl]-8-fluoro-7-methylquinolin-2-amine (CID 157151518) is 4-[4-(tert-butylamino)piperidin-1-yl]-N-[(4-chlorophenyl)methyl]-8-fluoro-7-methylquinolin-2-amine.

What is the SMILES notation for 4-[4-(tert-butylamino)piperidin-1-yl]-N-[(4-chlorophenyl)methyl]-8-fluoro-7-methylquinolin-2-amine?

The canonical SMILES for 4-[4-(tert-butylamino)piperidin-1-yl]-N-[(4-chlorophenyl)methyl]-8-fluoro-7-methylquinolin-2-amine is Cc1ccc2c(N3CCC(NC(C)(C)C)CC3)cc(NCc3ccc(Cl)cc3)nc2c1F.Cc1ccc2c(N3CCC(NC(C)(C)C)CC3)cc(NCc3ccc(Cl)cc3)nc2c1F.

What is the InChIKey of 4-[4-(tert-butylamino)piperidin-1-yl]-N-[(4-chlorophenyl)methyl]-8-fluoro-7-methylquinolin-2-amine?

The InChIKey is ALHQATOQFNDJFK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C26H32ClFN4/c2*1-17-5-10-21-22(32-13-11-20(12-14-32)31-26(2,3)4)15-23(30-25(21)24(17)28)29-16-18-6-8-19(27)9-7-18/h2*5-10,15,20,31H,11-14,16H2,1-4H3,(H,29,30).

What are the key properties of 4-[4-(tert-butylamino)piperidin-1-yl]-N-[(4-chlorophenyl)methyl]-8-fluoro-7-methylquinolin-2-amine?

4-[4-(tert-butylamino)piperidin-1-yl]-N-[(4-chlorophenyl)methyl]-8-fluoro-7-methylquinolin-2-amine has a molecular weight of 910.04 g/mol, XLogP of 12.61, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(tert-butylamino)piperidin-1-yl]-N-[(4-chlorophenyl)methyl]-8-fluoro-7-methylquinolin-2-amine is sourced from PubChem (CID 157151518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).