2-amino-7-fluoro-4-[8-fluoro-4-[[(2S)-2-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-methylamino]-2-[[(6S)-5-methyl-5-azaspiro[2.4]heptan-6-yl]methoxy]quinazolin-7-yl]-1-benzothiophene-3-carbonitrile

C35H37F2N7O3S — CID 176874687

About 2-amino-7-fluoro-4-[8-fluoro-4-[[(2S)-2-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-methylamino]-2-[[(6S)-5-methyl-5-azaspiro[2.4]heptan-6-yl]methoxy]quinazolin-7-yl]-1-benzothiophene-3-carbonitrile

2-amino-7-fluoro-4-[8-fluoro-4-[[(2S)-2-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-methylamino]-2-[[(6S)-5-methyl-5-azaspiro[2.4]heptan-6-yl]methoxy]quinazolin-7-yl]-1-benzothiophene-3-carbonitrile (PubChem CID 176874687) has the molecular formula C35H37F2N7O3S and a molecular weight of 673.79 g/mol. Its IUPAC name is 2-amino-7-fluoro-4-[8-fluoro-4-[[(2S)-2-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-methylamino]-2-[[(6S)-5-methyl-5-azaspiro[2.4]heptan-6-yl]methoxy]quinazolin-7-yl]-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-7-fluoro-4-[8-fluoro-4-[[(2S)-2-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-methylamino]-2-[[(6S)-5-methyl-5-azaspiro[2.4]heptan-6-yl]methoxy]quinazolin-7-yl]-1-benzothiophene-3-carbonitrile
• PubChem CID: 176874687
• Molecular Formula: C35H37F2N7O3S
• Molecular Weight: 673.79 g/mol
• Exact Mass: 673.26
• IUPAC Name: 2-amino-7-fluoro-4-[8-fluoro-4-[[(2S)-2-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-methylamino]-2-[[(6S)-5-methyl-5-azaspiro[2.4]heptan-6-yl]methoxy]quinazolin-7-yl]-1-benzothiophene-3-carbonitrile
• SMILES: C=CC(=O)N1CCC(N(C)c2nc(OC[C@@H]3CC4(CC4)CN3C)nc3c(F)c(-c4ccc(F)c5sc(N)c(C#N)c45)ccc23)[C@H]1COC
• InChI: InChI=1S/C35H37F2N7O3S/c1-5-27(45)44-13-10-25(26(44)17-46-4)43(3)33-22-7-6-21(20-8-9-24(36)31-28(20)23(15-38)32(39)48-31)29(37)30(22)40-34(41-33)47-16-19-14-35(11-12-35)18-42(19)2/h5-9,19,25-26H,1,10-14,16-18,39H2,2-4H3/t19-,25?,26+/m0/s1
• InChIKey: JMDQPGLTNRUMTR-YSOXYRSOSA-N
• XLogP: 5.34
• TPSA: 120.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.79
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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-4-[[(2S)-2-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-methylamino]-2-[[(6S)-5-methyl-5-azaspiro[2.4]heptan-6-yl]methoxy]quinazolin-7-yl]-1-benzothiophene-3-carbonitrile?

The IUPAC name of 2-amino-7-fluoro-4-[8-fluoro-4-[[(2S)-2-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-methylamino]-2-[[(6S)-5-methyl-5-azaspiro[2.4]heptan-6-yl]methoxy]quinazolin-7-yl]-1-benzothiophene-3-carbonitrile (CID 176874687) is 2-amino-7-fluoro-4-[8-fluoro-4-[[(2S)-2-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-methylamino]-2-[[(6S)-5-methyl-5-azaspiro[2.4]heptan-6-yl]methoxy]quinazolin-7-yl]-1-benzothiophene-3-carbonitrile.

What is the SMILES notation for 2-amino-7-fluoro-4-[8-fluoro-4-[[(2S)-2-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-methylamino]-2-[[(6S)-5-methyl-5-azaspiro[2.4]heptan-6-yl]methoxy]quinazolin-7-yl]-1-benzothiophene-3-carbonitrile?

The canonical SMILES for 2-amino-7-fluoro-4-[8-fluoro-4-[[(2S)-2-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-methylamino]-2-[[(6S)-5-methyl-5-azaspiro[2.4]heptan-6-yl]methoxy]quinazolin-7-yl]-1-benzothiophene-3-carbonitrile is C=CC(=O)N1CCC(N(C)c2nc(OC[C@@H]3CC4(CC4)CN3C)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-4-[[(2S)-2-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-methylamino]-2-[[(6S)-5-methyl-5-azaspiro[2.4]heptan-6-yl]methoxy]quinazolin-7-yl]-1-benzothiophene-3-carbonitrile?

The InChIKey is JMDQPGLTNRUMTR-YSOXYRSOSA-N. The full InChI is InChI=1S/C35H37F2N7O3S/c1-5-27(45)44-13-10-25(26(44)17-46-4)43(3)33-22-7-6-21(20-8-9-24(36)31-28(20)23(15-38)32(39)48-31)29(37)30(22)40-34(41-33)47-16-19-14-35(11-12-35)18-42(19)2/h5-9,19,25-26H,1,10-14,16-18,39H2,2-4H3/t19-,25?,26+/m0/s1.

What are the key properties of 2-amino-7-fluoro-4-[8-fluoro-4-[[(2S)-2-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-methylamino]-2-[[(6S)-5-methyl-5-azaspiro[2.4]heptan-6-yl]methoxy]quinazolin-7-yl]-1-benzothiophene-3-carbonitrile?

2-amino-7-fluoro-4-[8-fluoro-4-[[(2S)-2-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-methylamino]-2-[[(6S)-5-methyl-5-azaspiro[2.4]heptan-6-yl]methoxy]quinazolin-7-yl]-1-benzothiophene-3-carbonitrile has a molecular weight of 673.79 g/mol, XLogP of 5.34, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-7-fluoro-4-[8-fluoro-4-[[(2S)-2-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-methylamino]-2-[[(6S)-5-methyl-5-azaspiro[2.4]heptan-6-yl]methoxy]quinazolin-7-yl]-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 176874687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).