2-amino-4-[4-[ethyl-[(2S)-2-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]amino]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

C35H36F5N7O3S — CID 166489738

About 2-amino-4-[4-[ethyl-[(2S)-2-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]amino]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

2-amino-4-[4-[ethyl-[(2S)-2-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]amino]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (PubChem CID 166489738) has the molecular formula C35H36F5N7O3S and a molecular weight of 729.78 g/mol. Its IUPAC name is 2-amino-4-[4-[ethyl-[(2S)-2-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]amino]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-4-[4-[ethyl-[(2S)-2-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]amino]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• PubChem CID: 166489738
• Molecular Formula: C35H36F5N7O3S
• Molecular Weight: 729.78 g/mol
• Exact Mass: 729.25
• IUPAC Name: 2-amino-4-[4-[ethyl-[(2S)-2-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]amino]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• SMILES: C=CC(=O)N1CCC(N(CC)c2nc(OC[C@@H]3CCCN3C)nc3c(F)c(-c4ccc(F)c5sc(N)c(C#N)c45)c(C(F)(F)F)cc23)[C@H]1COC
• InChI: InChI=1S/C35H36F5N7O3S/c1-5-26(48)47-13-11-24(25(47)17-49-4)46(6-2)33-20-14-22(35(38,39)40)28(19-9-10-23(36)31-27(19)21(15-41)32(42)51-31)29(37)30(20)43-34(44-33)50-16-18-8-7-12-45(18)3/h5,9-10,14,18,24-25H,1,6-8,11-13,16-17,42H2,2-4H3/t18-,24?,25+/m0/s1
• InChIKey: NZNXMOGPZIQNMG-KKTHHDDRSA-N
• XLogP: 6.36
• TPSA: 120.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.78
LogP ≤ 5	6.36
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-4-[4-[ethyl-[(2S)-2-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]amino]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The IUPAC name of 2-amino-4-[4-[ethyl-[(2S)-2-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]amino]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (CID 166489738) is 2-amino-4-[4-[ethyl-[(2S)-2-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]amino]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

What is the SMILES notation for 2-amino-4-[4-[ethyl-[(2S)-2-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]amino]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The canonical SMILES for 2-amino-4-[4-[ethyl-[(2S)-2-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]amino]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is C=CC(=O)N1CCC(N(CC)c2nc(OC[C@@H]3CCCN3C)nc3c(F)c(-c4ccc(F)c5sc(N)c(C#N)c45)c(C(F)(F)F)cc23)[C@H]1COC.

What is the InChIKey of 2-amino-4-[4-[ethyl-[(2S)-2-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]amino]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The InChIKey is NZNXMOGPZIQNMG-KKTHHDDRSA-N. The full InChI is InChI=1S/C35H36F5N7O3S/c1-5-26(48)47-13-11-24(25(47)17-49-4)46(6-2)33-20-14-22(35(38,39)40)28(19-9-10-23(36)31-27(19)21(15-41)32(42)51-31)29(37)30(20)43-34(44-33)50-16-18-8-7-12-45(18)3/h5,9-10,14,18,24-25H,1,6-8,11-13,16-17,42H2,2-4H3/t18-,24?,25+/m0/s1.

What are the key properties of 2-amino-4-[4-[ethyl-[(2S)-2-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]amino]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

2-amino-4-[4-[ethyl-[(2S)-2-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]amino]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile has a molecular weight of 729.78 g/mol, XLogP of 6.36, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[4-[ethyl-[(2S)-2-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]amino]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 166489738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).