1-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(6-methyl-1H-indazol-7-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]ethanone

C29H34ClFN8O — CID 148825380

About 1-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(6-methyl-1H-indazol-7-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]ethanone

1-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(6-methyl-1H-indazol-7-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]ethanone (PubChem CID 148825380) has the molecular formula C29H34ClFN8O and a molecular weight of 565.10 g/mol. Its IUPAC name is 1-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(6-methyl-1H-indazol-7-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(6-methyl-1H-indazol-7-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]ethanone
• PubChem CID: 148825380
• Molecular Formula: C29H34ClFN8O
• Molecular Weight: 565.10 g/mol
• Exact Mass: 564.25
• IUPAC Name: 1-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(6-methyl-1H-indazol-7-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]ethanone
• SMILES: CC(=O)N1C[C@H](C)N(c2nc(N3CC(N(C)C)C3)nc3c(F)c(-c4c(C)ccc5cn[nH]c45)c(Cl)cc23)C[C@H]1C
• InChI: InChI=1S/C29H34ClFN8O/c1-15-7-8-19-10-32-35-26(19)23(15)24-22(30)9-21-27(25(24)31)33-29(37-13-20(14-37)36(5)6)34-28(21)39-12-16(2)38(18(4)40)11-17(39)3/h7-10,16-17,20H,11-14H2,1-6H3,(H,32,35)/t16-,17+/m1/s1
• InChIKey: OSPLTRPRIPKZAU-SJORKVTESA-N
• XLogP: 4.47
• TPSA: 84.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.10
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(6-methyl-1H-indazol-7-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]ethanone?

The IUPAC name of 1-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(6-methyl-1H-indazol-7-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]ethanone (CID 148825380) is 1-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(6-methyl-1H-indazol-7-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]ethanone.

What is the SMILES notation for 1-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(6-methyl-1H-indazol-7-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]ethanone?

The canonical SMILES for 1-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(6-methyl-1H-indazol-7-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]ethanone is CC(=O)N1C[C@H](C)N(c2nc(N3CC(N(C)C)C3)nc3c(F)c(-c4c(C)ccc5cn[nH]c45)c(Cl)cc23)C[C@H]1C.

What is the InChIKey of 1-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(6-methyl-1H-indazol-7-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]ethanone?

The InChIKey is OSPLTRPRIPKZAU-SJORKVTESA-N. The full InChI is InChI=1S/C29H34ClFN8O/c1-15-7-8-19-10-32-35-26(19)23(15)24-22(30)9-21-27(25(24)31)33-29(37-13-20(14-37)36(5)6)34-28(21)39-12-16(2)38(18(4)40)11-17(39)3/h7-10,16-17,20H,11-14H2,1-6H3,(H,32,35)/t16-,17+/m1/s1.

What are the key properties of 1-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(6-methyl-1H-indazol-7-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]ethanone?

1-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(6-methyl-1H-indazol-7-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]ethanone has a molecular weight of 565.10 g/mol, XLogP of 4.47, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(6-methyl-1H-indazol-7-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]ethanone is sourced from PubChem (CID 148825380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).