N-[2-[[7-(2,3-difluoro-1-benzothiophen-7-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]amino]ethyl]prop-2-enamide

C27H26F3N5O2S — CID 171412729

About N-[2-[[7-(2,3-difluoro-1-benzothiophen-7-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]amino]ethyl]prop-2-enamide

N-[2-[[7-(2,3-difluoro-1-benzothiophen-7-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]amino]ethyl]prop-2-enamide (PubChem CID 171412729) has the molecular formula C27H26F3N5O2S and a molecular weight of 541.60 g/mol. Its IUPAC name is N-[2-[[7-(2,3-difluoro-1-benzothiophen-7-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]amino]ethyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[[7-(2,3-difluoro-1-benzothiophen-7-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]amino]ethyl]prop-2-enamide
• PubChem CID: 171412729
• Molecular Formula: C27H26F3N5O2S
• Molecular Weight: 541.60 g/mol
• Exact Mass: 541.18
• IUPAC Name: N-[2-[[7-(2,3-difluoro-1-benzothiophen-7-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]amino]ethyl]prop-2-enamide
• SMILES: C=CC(=O)NCCNc1nc(OC[C@@H]2CCCN2C)nc2c(F)c(-c3cccc4c(F)c(F)sc34)ccc12
• InChI: InChI=1S/C27H26F3N5O2S/c1-3-20(36)31-11-12-32-26-19-10-9-16(17-7-4-8-18-22(29)25(30)38-24(17)18)21(28)23(19)33-27(34-26)37-14-15-6-5-13-35(15)2/h3-4,7-10,15H,1,5-6,11-14H2,2H3,(H,31,36)(H,32,33,34)/t15-/m0/s1
• InChIKey: DRZRWAJEVAKYSQ-HNNXBMFYSA-N
• XLogP: 5.12
• 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	5.12
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-[[7-(2,3-difluoro-1-benzothiophen-7-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]amino]ethyl]prop-2-enamide?

The IUPAC name of N-[2-[[7-(2,3-difluoro-1-benzothiophen-7-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]amino]ethyl]prop-2-enamide (CID 171412729) is N-[2-[[7-(2,3-difluoro-1-benzothiophen-7-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]amino]ethyl]prop-2-enamide.

What is the SMILES notation for N-[2-[[7-(2,3-difluoro-1-benzothiophen-7-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]amino]ethyl]prop-2-enamide?

The canonical SMILES for N-[2-[[7-(2,3-difluoro-1-benzothiophen-7-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]amino]ethyl]prop-2-enamide is C=CC(=O)NCCNc1nc(OC[C@@H]2CCCN2C)nc2c(F)c(-c3cccc4c(F)c(F)sc34)ccc12.

What is the InChIKey of N-[2-[[7-(2,3-difluoro-1-benzothiophen-7-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]amino]ethyl]prop-2-enamide?

The InChIKey is DRZRWAJEVAKYSQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C27H26F3N5O2S/c1-3-20(36)31-11-12-32-26-19-10-9-16(17-7-4-8-18-22(29)25(30)38-24(17)18)21(28)23(19)33-27(34-26)37-14-15-6-5-13-35(15)2/h3-4,7-10,15H,1,5-6,11-14H2,2H3,(H,31,36)(H,32,33,34)/t15-/m0/s1.

What are the key properties of N-[2-[[7-(2,3-difluoro-1-benzothiophen-7-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]amino]ethyl]prop-2-enamide?

N-[2-[[7-(2,3-difluoro-1-benzothiophen-7-yl)-8-fluoro-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 5.12, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[7-(2,3-difluoro-1-benzothiophen-7-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]amino]ethyl]prop-2-enamide is sourced from PubChem (CID 171412729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).