2-fluoro-N-[2-[[6-fluoro-7-(3-fluoro-1-benzothiophen-7-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]amino]ethyl]prop-2-enamide

C27H26F3N5O2S — CID 171412664

About 2-fluoro-N-[2-[[6-fluoro-7-(3-fluoro-1-benzothiophen-7-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]amino]ethyl]prop-2-enamide

2-fluoro-N-[2-[[6-fluoro-7-(3-fluoro-1-benzothiophen-7-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]amino]ethyl]prop-2-enamide (PubChem CID 171412664) has the molecular formula C27H26F3N5O2S and a molecular weight of 541.60 g/mol. Its IUPAC name is 2-fluoro-N-[2-[[6-fluoro-7-(3-fluoro-1-benzothiophen-7-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]amino]ethyl]prop-2-enamide.

Molecular Properties

• Compound Name: 2-fluoro-N-[2-[[6-fluoro-7-(3-fluoro-1-benzothiophen-7-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]amino]ethyl]prop-2-enamide
• PubChem CID: 171412664
• Molecular Formula: C27H26F3N5O2S
• Molecular Weight: 541.60 g/mol
• Exact Mass: 541.18
• IUPAC Name: 2-fluoro-N-[2-[[6-fluoro-7-(3-fluoro-1-benzothiophen-7-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]amino]ethyl]prop-2-enamide
• SMILES: C=C(F)C(=O)NCCNc1nc(OC[C@@H]2CCCN2C)nc2cc(-c3cccc4c(F)csc34)c(F)cc12
• InChI: InChI=1S/C27H26F3N5O2S/c1-15(28)26(36)32-9-8-31-25-20-11-21(29)19(17-6-3-7-18-22(30)14-38-24(17)18)12-23(20)33-27(34-25)37-13-16-5-4-10-35(16)2/h3,6-7,11-12,14,16H,1,4-5,8-10,13H2,2H3,(H,32,36)(H,31,33,34)/t16-/m0/s1
• InChIKey: SFQOHBWQEVERDZ-INIZCTEOSA-N
• XLogP: 5.27
• TPSA: 79.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.60
LogP ≤ 5	5.27
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 2-fluoro-N-[2-[[6-fluoro-7-(3-fluoro-1-benzothiophen-7-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]amino]ethyl]prop-2-enamide?

The IUPAC name of 2-fluoro-N-[2-[[6-fluoro-7-(3-fluoro-1-benzothiophen-7-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]amino]ethyl]prop-2-enamide (CID 171412664) is 2-fluoro-N-[2-[[6-fluoro-7-(3-fluoro-1-benzothiophen-7-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]amino]ethyl]prop-2-enamide.

What is the SMILES notation for 2-fluoro-N-[2-[[6-fluoro-7-(3-fluoro-1-benzothiophen-7-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]amino]ethyl]prop-2-enamide?

The canonical SMILES for 2-fluoro-N-[2-[[6-fluoro-7-(3-fluoro-1-benzothiophen-7-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]amino]ethyl]prop-2-enamide is C=C(F)C(=O)NCCNc1nc(OC[C@@H]2CCCN2C)nc2cc(-c3cccc4c(F)csc34)c(F)cc12.

What is the InChIKey of 2-fluoro-N-[2-[[6-fluoro-7-(3-fluoro-1-benzothiophen-7-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]amino]ethyl]prop-2-enamide?

The InChIKey is SFQOHBWQEVERDZ-INIZCTEOSA-N. The full InChI is InChI=1S/C27H26F3N5O2S/c1-15(28)26(36)32-9-8-31-25-20-11-21(29)19(17-6-3-7-18-22(30)14-38-24(17)18)12-23(20)33-27(34-25)37-13-16-5-4-10-35(16)2/h3,6-7,11-12,14,16H,1,4-5,8-10,13H2,2H3,(H,32,36)(H,31,33,34)/t16-/m0/s1.

What are the key properties of 2-fluoro-N-[2-[[6-fluoro-7-(3-fluoro-1-benzothiophen-7-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]amino]ethyl]prop-2-enamide?

2-fluoro-N-[2-[[6-fluoro-7-(3-fluoro-1-benzothiophen-7-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]amino]ethyl]prop-2-enamide has a molecular weight of 541.60 g/mol, XLogP of 5.27, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-N-[2-[[6-fluoro-7-(3-fluoro-1-benzothiophen-7-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]amino]ethyl]prop-2-enamide is sourced from PubChem (CID 171412664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).