N-[2-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]oxyethyl]acetamide

C27H27ClFN7O3 — CID 118019122

About N-[2-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]oxyethyl]acetamide

N-[2-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]oxyethyl]acetamide (PubChem CID 118019122) has the molecular formula C27H27ClFN7O3 and a molecular weight of 552.01 g/mol. Its IUPAC name is N-[2-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]oxyethyl]acetamide.

Molecular Properties

• Compound Name: N-[2-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]oxyethyl]acetamide
• PubChem CID: 118019122
• Molecular Formula: C27H27ClFN7O3
• Molecular Weight: 552.01 g/mol
• Exact Mass: 551.18
• IUPAC Name: N-[2-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]oxyethyl]acetamide
• SMILES: C=CC(=O)N1CCN(c2nc(OCCNC(C)=O)nc3c(F)c(-c4c(C)ccc5[nH]ncc45)c(Cl)cc23)CC1
• InChI: InChI=1S/C27H27ClFN7O3/c1-4-21(38)35-8-10-36(11-9-35)26-17-13-19(28)23(22-15(2)5-6-20-18(22)14-31-34-20)24(29)25(17)32-27(33-26)39-12-7-30-16(3)37/h4-6,13-14H,1,7-12H2,2-3H3,(H,30,37)(H,31,34)
• InChIKey: WAUGVGBZZHHRMK-UHFFFAOYSA-N
• XLogP: 3.62
• TPSA: 116.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.01
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]oxyethyl]acetamide?

The IUPAC name of N-[2-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]oxyethyl]acetamide (CID 118019122) is N-[2-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]oxyethyl]acetamide.

What is the SMILES notation for N-[2-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]oxyethyl]acetamide?

The canonical SMILES for N-[2-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]oxyethyl]acetamide is C=CC(=O)N1CCN(c2nc(OCCNC(C)=O)nc3c(F)c(-c4c(C)ccc5[nH]ncc45)c(Cl)cc23)CC1.

What is the InChIKey of N-[2-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]oxyethyl]acetamide?

The InChIKey is WAUGVGBZZHHRMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClFN7O3/c1-4-21(38)35-8-10-36(11-9-35)26-17-13-19(28)23(22-15(2)5-6-20-18(22)14-31-34-20)24(29)25(17)32-27(33-26)39-12-7-30-16(3)37/h4-6,13-14H,1,7-12H2,2-3H3,(H,30,37)(H,31,34).

What are the key properties of N-[2-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]oxyethyl]acetamide?

N-[2-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]oxyethyl]acetamide has a molecular weight of 552.01 g/mol, XLogP of 3.62, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]oxyethyl]acetamide is sourced from PubChem (CID 118019122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).