N-[2-[[8-fluoro-7-(5-fluoro-3,4-dihydro-2H-thiochromen-8-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]amino]ethyl]prop-2-enamide

C28H31F2N5O2S — CID 171412080

About N-[2-[[8-fluoro-7-(5-fluoro-3,4-dihydro-2H-thiochromen-8-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]amino]ethyl]prop-2-enamide

N-[2-[[8-fluoro-7-(5-fluoro-3,4-dihydro-2H-thiochromen-8-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]amino]ethyl]prop-2-enamide (PubChem CID 171412080) has the molecular formula C28H31F2N5O2S and a molecular weight of 539.65 g/mol. Its IUPAC name is N-[2-[[8-fluoro-7-(5-fluoro-3,4-dihydro-2H-thiochromen-8-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]amino]ethyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[[8-fluoro-7-(5-fluoro-3,4-dihydro-2H-thiochromen-8-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]amino]ethyl]prop-2-enamide
• PubChem CID: 171412080
• Molecular Formula: C28H31F2N5O2S
• Molecular Weight: 539.65 g/mol
• Exact Mass: 539.22
• IUPAC Name: N-[2-[[8-fluoro-7-(5-fluoro-3,4-dihydro-2H-thiochromen-8-yl)-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(-c3ccc(F)c4c3SCCC4)ccc12
• InChI: InChI=1S/C28H31F2N5O2S/c1-3-23(36)31-12-13-32-27-21-9-8-18(19-10-11-22(29)20-7-5-15-38-26(19)20)24(30)25(21)33-28(34-27)37-16-17-6-4-14-35(17)2/h3,8-11,17H,1,4-7,12-16H2,2H3,(H,31,36)(H,32,33,34)/t17-/m0/s1
• InChIKey: OGWPBUZYKXQAKD-KRWDZBQOSA-N
• XLogP: 4.80
• TPSA: 79.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.65
LogP ≤ 5	4.80
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-[[8-fluoro-7-(5-fluoro-3,4-dihydro-2H-thiochromen-8-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]amino]ethyl]prop-2-enamide?

The IUPAC name of N-[2-[[8-fluoro-7-(5-fluoro-3,4-dihydro-2H-thiochromen-8-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]amino]ethyl]prop-2-enamide (CID 171412080) is N-[2-[[8-fluoro-7-(5-fluoro-3,4-dihydro-2H-thiochromen-8-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]amino]ethyl]prop-2-enamide.

What is the SMILES notation for N-[2-[[8-fluoro-7-(5-fluoro-3,4-dihydro-2H-thiochromen-8-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]amino]ethyl]prop-2-enamide?

The canonical SMILES for N-[2-[[8-fluoro-7-(5-fluoro-3,4-dihydro-2H-thiochromen-8-yl)-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(-c3ccc(F)c4c3SCCC4)ccc12.

What is the InChIKey of N-[2-[[8-fluoro-7-(5-fluoro-3,4-dihydro-2H-thiochromen-8-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]amino]ethyl]prop-2-enamide?

The InChIKey is OGWPBUZYKXQAKD-KRWDZBQOSA-N. The full InChI is InChI=1S/C28H31F2N5O2S/c1-3-23(36)31-12-13-32-27-21-9-8-18(19-10-11-22(29)20-7-5-15-38-26(19)20)24(30)25(21)33-28(34-27)37-16-17-6-4-14-35(17)2/h3,8-11,17H,1,4-7,12-16H2,2H3,(H,31,36)(H,32,33,34)/t17-/m0/s1.

What are the key properties of N-[2-[[8-fluoro-7-(5-fluoro-3,4-dihydro-2H-thiochromen-8-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]amino]ethyl]prop-2-enamide?

N-[2-[[8-fluoro-7-(5-fluoro-3,4-dihydro-2H-thiochromen-8-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]amino]ethyl]prop-2-enamide has a molecular weight of 539.65 g/mol, XLogP of 4.80, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[8-fluoro-7-(5-fluoro-3,4-dihydro-2H-thiochromen-8-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]amino]ethyl]prop-2-enamide is sourced from PubChem (CID 171412080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).