3-[4-(4-acetylpiperazin-1-yl)-6-chloro-8-fluoro-7-[(1S)-3-hydroxy-1,4-dihydronaphthalen-1-yl]quinazolin-2-yl]oxy-N,N-dimethylpropanamide

C29H31ClFN5O4 — CID 146179321

About 3-[4-(4-acetylpiperazin-1-yl)-6-chloro-8-fluoro-7-[(1S)-3-hydroxy-1,4-dihydronaphthalen-1-yl]quinazolin-2-yl]oxy-N,N-dimethylpropanamide

3-[4-(4-acetylpiperazin-1-yl)-6-chloro-8-fluoro-7-[(1S)-3-hydroxy-1,4-dihydronaphthalen-1-yl]quinazolin-2-yl]oxy-N,N-dimethylpropanamide (PubChem CID 146179321) has the molecular formula C29H31ClFN5O4 and a molecular weight of 568.05 g/mol. Its IUPAC name is 3-[4-(4-acetylpiperazin-1-yl)-6-chloro-8-fluoro-7-[(1S)-3-hydroxy-1,4-dihydronaphthalen-1-yl]quinazolin-2-yl]oxy-N,N-dimethylpropanamide.

Molecular Properties

• Compound Name: 3-[4-(4-acetylpiperazin-1-yl)-6-chloro-8-fluoro-7-[(1S)-3-hydroxy-1,4-dihydronaphthalen-1-yl]quinazolin-2-yl]oxy-N,N-dimethylpropanamide
• PubChem CID: 146179321
• Molecular Formula: C29H31ClFN5O4
• Molecular Weight: 568.05 g/mol
• Exact Mass: 567.20
• IUPAC Name: 3-[4-(4-acetylpiperazin-1-yl)-6-chloro-8-fluoro-7-[(1S)-3-hydroxy-1,4-dihydronaphthalen-1-yl]quinazolin-2-yl]oxy-N,N-dimethylpropanamide
• SMILES: CC(=O)N1CCN(c2nc(OCCC(=O)N(C)C)nc3c(F)c([C@H]4C=C(O)Cc5ccccc54)c(Cl)cc23)CC1
• InChI: InChI=1S/C29H31ClFN5O4/c1-17(37)35-9-11-36(12-10-35)28-22-16-23(30)25(21-15-19(38)14-18-6-4-5-7-20(18)21)26(31)27(22)32-29(33-28)40-13-8-24(39)34(2)3/h4-7,15-16,21,38H,8-14H2,1-3H3/t21-/m0/s1
• InChIKey: DIUOEZKHUVDBMW-NRFANRHFSA-N
• XLogP: 4.08
• TPSA: 99.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.05
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-acetylpiperazin-1-yl)-6-chloro-8-fluoro-7-[(1S)-3-hydroxy-1,4-dihydronaphthalen-1-yl]quinazolin-2-yl]oxy-N,N-dimethylpropanamide?

The IUPAC name of 3-[4-(4-acetylpiperazin-1-yl)-6-chloro-8-fluoro-7-[(1S)-3-hydroxy-1,4-dihydronaphthalen-1-yl]quinazolin-2-yl]oxy-N,N-dimethylpropanamide (CID 146179321) is 3-[4-(4-acetylpiperazin-1-yl)-6-chloro-8-fluoro-7-[(1S)-3-hydroxy-1,4-dihydronaphthalen-1-yl]quinazolin-2-yl]oxy-N,N-dimethylpropanamide.

What is the SMILES notation for 3-[4-(4-acetylpiperazin-1-yl)-6-chloro-8-fluoro-7-[(1S)-3-hydroxy-1,4-dihydronaphthalen-1-yl]quinazolin-2-yl]oxy-N,N-dimethylpropanamide?

The canonical SMILES for 3-[4-(4-acetylpiperazin-1-yl)-6-chloro-8-fluoro-7-[(1S)-3-hydroxy-1,4-dihydronaphthalen-1-yl]quinazolin-2-yl]oxy-N,N-dimethylpropanamide is CC(=O)N1CCN(c2nc(OCCC(=O)N(C)C)nc3c(F)c([C@H]4C=C(O)Cc5ccccc54)c(Cl)cc23)CC1.

What is the InChIKey of 3-[4-(4-acetylpiperazin-1-yl)-6-chloro-8-fluoro-7-[(1S)-3-hydroxy-1,4-dihydronaphthalen-1-yl]quinazolin-2-yl]oxy-N,N-dimethylpropanamide?

The InChIKey is DIUOEZKHUVDBMW-NRFANRHFSA-N. The full InChI is InChI=1S/C29H31ClFN5O4/c1-17(37)35-9-11-36(12-10-35)28-22-16-23(30)25(21-15-19(38)14-18-6-4-5-7-20(18)21)26(31)27(22)32-29(33-28)40-13-8-24(39)34(2)3/h4-7,15-16,21,38H,8-14H2,1-3H3/t21-/m0/s1.

What are the key properties of 3-[4-(4-acetylpiperazin-1-yl)-6-chloro-8-fluoro-7-[(1S)-3-hydroxy-1,4-dihydronaphthalen-1-yl]quinazolin-2-yl]oxy-N,N-dimethylpropanamide?

3-[4-(4-acetylpiperazin-1-yl)-6-chloro-8-fluoro-7-[(1S)-3-hydroxy-1,4-dihydronaphthalen-1-yl]quinazolin-2-yl]oxy-N,N-dimethylpropanamide has a molecular weight of 568.05 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(4-acetylpiperazin-1-yl)-6-chloro-8-fluoro-7-[(1S)-3-hydroxy-1,4-dihydronaphthalen-1-yl]quinazolin-2-yl]oxy-N,N-dimethylpropanamide is sourced from PubChem (CID 146179321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).