1-[2-[3-(dimethylamino)azetidin-1-yl]-4-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-8-fluoro-6-(trifluoromethyl)quinazolin-7-yl]naphthalen-2-ol

C30H32F4N6O — CID 138607674

About 1-[2-[3-(dimethylamino)azetidin-1-yl]-4-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-8-fluoro-6-(trifluoromethyl)quinazolin-7-yl]naphthalen-2-ol

1-[2-[3-(dimethylamino)azetidin-1-yl]-4-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-8-fluoro-6-(trifluoromethyl)quinazolin-7-yl]naphthalen-2-ol (PubChem CID 138607674) has the molecular formula C30H32F4N6O and a molecular weight of 568.62 g/mol. Its IUPAC name is 1-[2-[3-(dimethylamino)azetidin-1-yl]-4-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-8-fluoro-6-(trifluoromethyl)quinazolin-7-yl]naphthalen-2-ol.

Molecular Properties

• Compound Name: 1-[2-[3-(dimethylamino)azetidin-1-yl]-4-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-8-fluoro-6-(trifluoromethyl)quinazolin-7-yl]naphthalen-2-ol
• PubChem CID: 138607674
• Molecular Formula: C30H32F4N6O
• Molecular Weight: 568.62 g/mol
• Exact Mass: 568.26
• IUPAC Name: 1-[2-[3-(dimethylamino)azetidin-1-yl]-4-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-8-fluoro-6-(trifluoromethyl)quinazolin-7-yl]naphthalen-2-ol
• SMILES: C[C@@H]1CN(c2nc(N3CC(N(C)C)C3)nc3c(F)c(-c4c(O)ccc5ccccc45)c(C(F)(F)F)cc23)[C@@H](C)CN1
• InChI: InChI=1S/C30H32F4N6O/c1-16-13-40(17(2)12-35-16)28-21-11-22(30(32,33)34)25(24-20-8-6-5-7-18(20)9-10-23(24)41)26(31)27(21)36-29(37-28)39-14-19(15-39)38(3)4/h5-11,16-17,19,35,41H,12-15H2,1-4H3/t16-,17+/m1/s1
• InChIKey: LRNXILQDROBGPE-SJORKVTESA-N
• XLogP: 5.25
• TPSA: 67.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.62
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-(dimethylamino)azetidin-1-yl]-4-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-8-fluoro-6-(trifluoromethyl)quinazolin-7-yl]naphthalen-2-ol?

The IUPAC name of 1-[2-[3-(dimethylamino)azetidin-1-yl]-4-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-8-fluoro-6-(trifluoromethyl)quinazolin-7-yl]naphthalen-2-ol (CID 138607674) is 1-[2-[3-(dimethylamino)azetidin-1-yl]-4-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-8-fluoro-6-(trifluoromethyl)quinazolin-7-yl]naphthalen-2-ol.

What is the SMILES notation for 1-[2-[3-(dimethylamino)azetidin-1-yl]-4-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-8-fluoro-6-(trifluoromethyl)quinazolin-7-yl]naphthalen-2-ol?

The canonical SMILES for 1-[2-[3-(dimethylamino)azetidin-1-yl]-4-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-8-fluoro-6-(trifluoromethyl)quinazolin-7-yl]naphthalen-2-ol is C[C@@H]1CN(c2nc(N3CC(N(C)C)C3)nc3c(F)c(-c4c(O)ccc5ccccc45)c(C(F)(F)F)cc23)[C@@H](C)CN1.

What is the InChIKey of 1-[2-[3-(dimethylamino)azetidin-1-yl]-4-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-8-fluoro-6-(trifluoromethyl)quinazolin-7-yl]naphthalen-2-ol?

The InChIKey is LRNXILQDROBGPE-SJORKVTESA-N. The full InChI is InChI=1S/C30H32F4N6O/c1-16-13-40(17(2)12-35-16)28-21-11-22(30(32,33)34)25(24-20-8-6-5-7-18(20)9-10-23(24)41)26(31)27(21)36-29(37-28)39-14-19(15-39)38(3)4/h5-11,16-17,19,35,41H,12-15H2,1-4H3/t16-,17+/m1/s1.

What are the key properties of 1-[2-[3-(dimethylamino)azetidin-1-yl]-4-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-8-fluoro-6-(trifluoromethyl)quinazolin-7-yl]naphthalen-2-ol?

1-[2-[3-(dimethylamino)azetidin-1-yl]-4-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-8-fluoro-6-(trifluoromethyl)quinazolin-7-yl]naphthalen-2-ol has a molecular weight of 568.62 g/mol, XLogP of 5.25, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[3-(dimethylamino)azetidin-1-yl]-4-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-8-fluoro-6-(trifluoromethyl)quinazolin-7-yl]naphthalen-2-ol is sourced from PubChem (CID 138607674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).