2-amino-4-[2-ethoxy-8-fluoro-4-[methyl-[(2R,3R)-2-methyl-1-prop-2-enoylpyrrolidin-3-yl]amino]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

C28H26F2N6O2S — CID 166489486

About 2-amino-4-[2-ethoxy-8-fluoro-4-[methyl-[(2R,3R)-2-methyl-1-prop-2-enoylpyrrolidin-3-yl]amino]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

2-amino-4-[2-ethoxy-8-fluoro-4-[methyl-[(2R,3R)-2-methyl-1-prop-2-enoylpyrrolidin-3-yl]amino]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (PubChem CID 166489486) has the molecular formula C28H26F2N6O2S and a molecular weight of 548.62 g/mol. Its IUPAC name is 2-amino-4-[2-ethoxy-8-fluoro-4-[methyl-[(2R,3R)-2-methyl-1-prop-2-enoylpyrrolidin-3-yl]amino]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-4-[2-ethoxy-8-fluoro-4-[methyl-[(2R,3R)-2-methyl-1-prop-2-enoylpyrrolidin-3-yl]amino]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• PubChem CID: 166489486
• Molecular Formula: C28H26F2N6O2S
• Molecular Weight: 548.62 g/mol
• Exact Mass: 548.18
• IUPAC Name: 2-amino-4-[2-ethoxy-8-fluoro-4-[methyl-[(2R,3R)-2-methyl-1-prop-2-enoylpyrrolidin-3-yl]amino]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• SMILES: C=CC(=O)N1CC[C@@H](N(C)c2nc(OCC)nc3c(F)c(-c4ccc(F)c5sc(N)c(C#N)c45)ccc23)[C@H]1C
• InChI: InChI=1S/C28H26F2N6O2S/c1-5-21(37)36-12-11-20(14(36)3)35(4)27-17-8-7-16(23(30)24(17)33-28(34-27)38-6-2)15-9-10-19(29)25-22(15)18(13-31)26(32)39-25/h5,7-10,14,20H,1,6,11-12,32H2,2-4H3/t14-,20-/m1/s1
• InChIKey: GHWNJFMVORUNMS-JLTOFOAXSA-N
• XLogP: 5.25
• TPSA: 108.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.62
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[2-ethoxy-8-fluoro-4-[methyl-[(2R,3R)-2-methyl-1-prop-2-enoylpyrrolidin-3-yl]amino]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The IUPAC name of 2-amino-4-[2-ethoxy-8-fluoro-4-[methyl-[(2R,3R)-2-methyl-1-prop-2-enoylpyrrolidin-3-yl]amino]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (CID 166489486) is 2-amino-4-[2-ethoxy-8-fluoro-4-[methyl-[(2R,3R)-2-methyl-1-prop-2-enoylpyrrolidin-3-yl]amino]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

What is the SMILES notation for 2-amino-4-[2-ethoxy-8-fluoro-4-[methyl-[(2R,3R)-2-methyl-1-prop-2-enoylpyrrolidin-3-yl]amino]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The canonical SMILES for 2-amino-4-[2-ethoxy-8-fluoro-4-[methyl-[(2R,3R)-2-methyl-1-prop-2-enoylpyrrolidin-3-yl]amino]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is C=CC(=O)N1CC[C@@H](N(C)c2nc(OCC)nc3c(F)c(-c4ccc(F)c5sc(N)c(C#N)c45)ccc23)[C@H]1C.

What is the InChIKey of 2-amino-4-[2-ethoxy-8-fluoro-4-[methyl-[(2R,3R)-2-methyl-1-prop-2-enoylpyrrolidin-3-yl]amino]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The InChIKey is GHWNJFMVORUNMS-JLTOFOAXSA-N. The full InChI is InChI=1S/C28H26F2N6O2S/c1-5-21(37)36-12-11-20(14(36)3)35(4)27-17-8-7-16(23(30)24(17)33-28(34-27)38-6-2)15-9-10-19(29)25-22(15)18(13-31)26(32)39-25/h5,7-10,14,20H,1,6,11-12,32H2,2-4H3/t14-,20-/m1/s1.

What are the key properties of 2-amino-4-[2-ethoxy-8-fluoro-4-[methyl-[(2R,3R)-2-methyl-1-prop-2-enoylpyrrolidin-3-yl]amino]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

2-amino-4-[2-ethoxy-8-fluoro-4-[methyl-[(2R,3R)-2-methyl-1-prop-2-enoylpyrrolidin-3-yl]amino]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile has a molecular weight of 548.62 g/mol, XLogP of 5.25, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[2-ethoxy-8-fluoro-4-[methyl-[(2R,3R)-2-methyl-1-prop-2-enoylpyrrolidin-3-yl]amino]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 166489486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).