4-N-[(1S)-1-[6-fluoro-4-(3-fluorophenyl)quinolin-3-yl]ethyl]-6-methylpyrimidine-4,5-diamine

C22H19F2N5 — CID 68911484

About 4-N-[(1S)-1-[6-fluoro-4-(3-fluorophenyl)quinolin-3-yl]ethyl]-6-methylpyrimidine-4,5-diamine

4-N-[(1S)-1-[6-fluoro-4-(3-fluorophenyl)quinolin-3-yl]ethyl]-6-methylpyrimidine-4,5-diamine (PubChem CID 68911484) has the molecular formula C22H19F2N5 and a molecular weight of 391.43 g/mol. Its IUPAC name is 4-N-[(1S)-1-[6-fluoro-4-(3-fluorophenyl)quinolin-3-yl]ethyl]-6-methylpyrimidine-4,5-diamine.

Molecular Properties

• Compound Name: 4-N-[(1S)-1-[6-fluoro-4-(3-fluorophenyl)quinolin-3-yl]ethyl]-6-methylpyrimidine-4,5-diamine
• PubChem CID: 68911484
• Molecular Formula: C22H19F2N5
• Molecular Weight: 391.43 g/mol
• Exact Mass: 391.16
• IUPAC Name: 4-N-[(1S)-1-[6-fluoro-4-(3-fluorophenyl)quinolin-3-yl]ethyl]-6-methylpyrimidine-4,5-diamine
• SMILES: Cc1ncnc(N[C@@H](C)c2cnc3ccc(F)cc3c2-c2cccc(F)c2)c1N
• InChI: InChI=1S/C22H19F2N5/c1-12(29-22-21(25)13(2)27-11-28-22)18-10-26-19-7-6-16(24)9-17(19)20(18)14-4-3-5-15(23)8-14/h3-12H,25H2,1-2H3,(H,27,28,29)/t12-/m0/s1
• InChIKey: XBQLWLZTAGSQMS-LBPRGKRZSA-N
• XLogP: 5.03
• TPSA: 76.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	391.43
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-N-[(1S)-1-[6-fluoro-4-(3-fluorophenyl)quinolin-3-yl]ethyl]-6-methylpyrimidine-4,5-diamine?

The IUPAC name of 4-N-[(1S)-1-[6-fluoro-4-(3-fluorophenyl)quinolin-3-yl]ethyl]-6-methylpyrimidine-4,5-diamine (CID 68911484) is 4-N-[(1S)-1-[6-fluoro-4-(3-fluorophenyl)quinolin-3-yl]ethyl]-6-methylpyrimidine-4,5-diamine.

What is the SMILES notation for 4-N-[(1S)-1-[6-fluoro-4-(3-fluorophenyl)quinolin-3-yl]ethyl]-6-methylpyrimidine-4,5-diamine?

The canonical SMILES for 4-N-[(1S)-1-[6-fluoro-4-(3-fluorophenyl)quinolin-3-yl]ethyl]-6-methylpyrimidine-4,5-diamine is Cc1ncnc(N[C@@H](C)c2cnc3ccc(F)cc3c2-c2cccc(F)c2)c1N.

What is the InChIKey of 4-N-[(1S)-1-[6-fluoro-4-(3-fluorophenyl)quinolin-3-yl]ethyl]-6-methylpyrimidine-4,5-diamine?

The InChIKey is XBQLWLZTAGSQMS-LBPRGKRZSA-N. The full InChI is InChI=1S/C22H19F2N5/c1-12(29-22-21(25)13(2)27-11-28-22)18-10-26-19-7-6-16(24)9-17(19)20(18)14-4-3-5-15(23)8-14/h3-12H,25H2,1-2H3,(H,27,28,29)/t12-/m0/s1.

What are the key properties of 4-N-[(1S)-1-[6-fluoro-4-(3-fluorophenyl)quinolin-3-yl]ethyl]-6-methylpyrimidine-4,5-diamine?

4-N-[(1S)-1-[6-fluoro-4-(3-fluorophenyl)quinolin-3-yl]ethyl]-6-methylpyrimidine-4,5-diamine has a molecular weight of 391.43 g/mol, XLogP of 5.03, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[(1S)-1-[6-fluoro-4-(3-fluorophenyl)quinolin-3-yl]ethyl]-6-methylpyrimidine-4,5-diamine is sourced from PubChem (CID 68911484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).