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

C32H32F3N7O2S — CID 166489842

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

2-amino-7-fluoro-4-[8-fluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-4-[methyl-[(2S,3R)-2-methyl-1-prop-2-enoylpyrrolidin-3-yl]amino]quinazolin-7-yl]-1-benzothiophene-3-carbonitrile (PubChem CID 166489842) has the molecular formula C32H32F3N7O2S and a molecular weight of 635.72 g/mol. Its IUPAC name is 2-amino-7-fluoro-4-[8-fluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-4-[methyl-[(2S,3R)-2-methyl-1-prop-2-enoylpyrrolidin-3-yl]amino]quinazolin-7-yl]-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-7-fluoro-4-[8-fluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-4-[methyl-[(2S,3R)-2-methyl-1-prop-2-enoylpyrrolidin-3-yl]amino]quinazolin-7-yl]-1-benzothiophene-3-carbonitrile
• PubChem CID: 166489842
• Molecular Formula: C32H32F3N7O2S
• Molecular Weight: 635.72 g/mol
• Exact Mass: 635.23
• IUPAC Name: 2-amino-7-fluoro-4-[8-fluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-4-[methyl-[(2S,3R)-2-methyl-1-prop-2-enoylpyrrolidin-3-yl]amino]quinazolin-7-yl]-1-benzothiophene-3-carbonitrile
• SMILES: C=CC(=O)N1CC[C@@H](N(C)c2nc(OC[C@@H]3C[C@@H](F)CN3C)nc3c(F)c(-c4ccc(F)c5sc(N)c(C#N)c45)ccc23)[C@@H]1C
• InChI: InChI=1S/C32H32F3N7O2S/c1-5-25(43)42-11-10-24(16(42)2)41(4)31-21-7-6-20(19-8-9-23(34)29-26(19)22(13-36)30(37)45-29)27(35)28(21)38-32(39-31)44-15-18-12-17(33)14-40(18)3/h5-9,16-18,24H,1,10-12,14-15,37H2,2-4H3/t16-,17+,18-,24+/m0/s1
• InChIKey: ACZOXLXIWQGDPV-ZBLHWPFVSA-N
• XLogP: 5.28
• TPSA: 111.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.72
LogP ≤ 5	5.28
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-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-4-[methyl-[(2S,3R)-2-methyl-1-prop-2-enoylpyrrolidin-3-yl]amino]quinazolin-7-yl]-1-benzothiophene-3-carbonitrile?

The IUPAC name of 2-amino-7-fluoro-4-[8-fluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-4-[methyl-[(2S,3R)-2-methyl-1-prop-2-enoylpyrrolidin-3-yl]amino]quinazolin-7-yl]-1-benzothiophene-3-carbonitrile (CID 166489842) is 2-amino-7-fluoro-4-[8-fluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-4-[methyl-[(2S,3R)-2-methyl-1-prop-2-enoylpyrrolidin-3-yl]amino]quinazolin-7-yl]-1-benzothiophene-3-carbonitrile.

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

The canonical SMILES for 2-amino-7-fluoro-4-[8-fluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-4-[methyl-[(2S,3R)-2-methyl-1-prop-2-enoylpyrrolidin-3-yl]amino]quinazolin-7-yl]-1-benzothiophene-3-carbonitrile is C=CC(=O)N1CC[C@@H](N(C)c2nc(OC[C@@H]3C[C@@H](F)CN3C)nc3c(F)c(-c4ccc(F)c5sc(N)c(C#N)c45)ccc23)[C@@H]1C.

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

The InChIKey is ACZOXLXIWQGDPV-ZBLHWPFVSA-N. The full InChI is InChI=1S/C32H32F3N7O2S/c1-5-25(43)42-11-10-24(16(42)2)41(4)31-21-7-6-20(19-8-9-23(34)29-26(19)22(13-36)30(37)45-29)27(35)28(21)38-32(39-31)44-15-18-12-17(33)14-40(18)3/h5-9,16-18,24H,1,10-12,14-15,37H2,2-4H3/t16-,17+,18-,24+/m0/s1.

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

2-amino-7-fluoro-4-[8-fluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-4-[methyl-[(2S,3R)-2-methyl-1-prop-2-enoylpyrrolidin-3-yl]amino]quinazolin-7-yl]-1-benzothiophene-3-carbonitrile has a molecular weight of 635.72 g/mol, XLogP of 5.28, 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-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-4-[methyl-[(2S,3R)-2-methyl-1-prop-2-enoylpyrrolidin-3-yl]amino]quinazolin-7-yl]-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 166489842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).