2-amino-7-fluoro-4-[8-fluoro-2-methoxy-4-[[(2S,3R)-2-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-methylamino]quinazolin-7-yl]-1-benzothiophene-3-carbonitrile

C28H26F2N6O3S — CID 166489094

About 2-amino-7-fluoro-4-[8-fluoro-2-methoxy-4-[[(2S,3R)-2-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-methylamino]quinazolin-7-yl]-1-benzothiophene-3-carbonitrile

2-amino-7-fluoro-4-[8-fluoro-2-methoxy-4-[[(2S,3R)-2-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-methylamino]quinazolin-7-yl]-1-benzothiophene-3-carbonitrile (PubChem CID 166489094) has the molecular formula C28H26F2N6O3S and a molecular weight of 564.62 g/mol. Its IUPAC name is 2-amino-7-fluoro-4-[8-fluoro-2-methoxy-4-[[(2S,3R)-2-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-methylamino]quinazolin-7-yl]-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-7-fluoro-4-[8-fluoro-2-methoxy-4-[[(2S,3R)-2-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-methylamino]quinazolin-7-yl]-1-benzothiophene-3-carbonitrile
• PubChem CID: 166489094
• Molecular Formula: C28H26F2N6O3S
• Molecular Weight: 564.62 g/mol
• Exact Mass: 564.18
• IUPAC Name: 2-amino-7-fluoro-4-[8-fluoro-2-methoxy-4-[[(2S,3R)-2-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-methylamino]quinazolin-7-yl]-1-benzothiophene-3-carbonitrile
• SMILES: C=CC(=O)N1CC[C@@H](N(C)c2nc(OC)nc3c(F)c(-c4ccc(F)c5sc(N)c(C#N)c45)ccc23)[C@H]1COC
• InChI: InChI=1S/C28H26F2N6O3S/c1-5-21(37)36-11-10-19(20(36)13-38-3)35(2)27-16-7-6-15(23(30)24(16)33-28(34-27)39-4)14-8-9-18(29)25-22(14)17(12-31)26(32)40-25/h5-9,19-20H,1,10-11,13,32H2,2-4H3/t19-,20-/m1/s1
• InChIKey: KWNXDQMSFBMEQF-WOJBJXKFSA-N
• XLogP: 4.49
• TPSA: 117.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.62
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-amino-7-fluoro-4-[8-fluoro-2-methoxy-4-[[(2S,3R)-2-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-methylamino]quinazolin-7-yl]-1-benzothiophene-3-carbonitrile (CID 166489094) is 2-amino-7-fluoro-4-[8-fluoro-2-methoxy-4-[[(2S,3R)-2-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-methylamino]quinazolin-7-yl]-1-benzothiophene-3-carbonitrile.

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

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

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

The InChIKey is KWNXDQMSFBMEQF-WOJBJXKFSA-N. The full InChI is InChI=1S/C28H26F2N6O3S/c1-5-21(37)36-11-10-19(20(36)13-38-3)35(2)27-16-7-6-15(23(30)24(16)33-28(34-27)39-4)14-8-9-18(29)25-22(14)17(12-31)26(32)40-25/h5-9,19-20H,1,10-11,13,32H2,2-4H3/t19-,20-/m1/s1.

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

2-amino-7-fluoro-4-[8-fluoro-2-methoxy-4-[[(2S,3R)-2-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-methylamino]quinazolin-7-yl]-1-benzothiophene-3-carbonitrile has a molecular weight of 564.62 g/mol, XLogP of 4.49, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-7-fluoro-4-[8-fluoro-2-methoxy-4-[[(2S,3R)-2-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-methylamino]quinazolin-7-yl]-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 166489094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).