5-amino-3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2S)-1,2-dimethylpyrrolidin-2-yl]methoxy]-8-fluoro-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-4-carbonitrile

C31H31F4N7OS — CID 167467347

About 5-amino-3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2S)-1,2-dimethylpyrrolidin-2-yl]methoxy]-8-fluoro-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-4-carbonitrile

5-amino-3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2S)-1,2-dimethylpyrrolidin-2-yl]methoxy]-8-fluoro-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-4-carbonitrile (PubChem CID 167467347) has the molecular formula C31H31F4N7OS and a molecular weight of 625.70 g/mol. Its IUPAC name is 5-amino-3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2S)-1,2-dimethylpyrrolidin-2-yl]methoxy]-8-fluoro-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-4-carbonitrile.

Molecular Properties

• Compound Name: 5-amino-3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2S)-1,2-dimethylpyrrolidin-2-yl]methoxy]-8-fluoro-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-4-carbonitrile
• PubChem CID: 167467347
• Molecular Formula: C31H31F4N7OS
• Molecular Weight: 625.70 g/mol
• Exact Mass: 625.22
• IUPAC Name: 5-amino-3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2S)-1,2-dimethylpyrrolidin-2-yl]methoxy]-8-fluoro-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-4-carbonitrile
• SMILES: CN1CCC[C@@]1(C)COc1nc(N2CC3CCC(C2)N3)c2cc(C(F)(F)F)c(-c3csc4ccc(N)c(C#N)c34)c(F)c2n1
• InChI: InChI=1S/C31H31F4N7OS/c1-30(8-3-9-41(30)2)15-43-29-39-27-18(28(40-29)42-12-16-4-5-17(13-42)38-16)10-21(31(33,34)35)25(26(27)32)20-14-44-23-7-6-22(37)19(11-36)24(20)23/h6-7,10,14,16-17,38H,3-5,8-9,12-13,15,37H2,1-2H3/t16?,17?,30-/m0/s1
• InChIKey: VVXCMOWVXZWILC-UHIKRAFYSA-N
• XLogP: 5.93
• TPSA: 103.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.70
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2S)-1,2-dimethylpyrrolidin-2-yl]methoxy]-8-fluoro-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-4-carbonitrile?

The IUPAC name of 5-amino-3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2S)-1,2-dimethylpyrrolidin-2-yl]methoxy]-8-fluoro-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-4-carbonitrile (CID 167467347) is 5-amino-3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2S)-1,2-dimethylpyrrolidin-2-yl]methoxy]-8-fluoro-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-4-carbonitrile.

What is the SMILES notation for 5-amino-3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2S)-1,2-dimethylpyrrolidin-2-yl]methoxy]-8-fluoro-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-4-carbonitrile?

The canonical SMILES for 5-amino-3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2S)-1,2-dimethylpyrrolidin-2-yl]methoxy]-8-fluoro-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-4-carbonitrile is CN1CCC[C@@]1(C)COc1nc(N2CC3CCC(C2)N3)c2cc(C(F)(F)F)c(-c3csc4ccc(N)c(C#N)c34)c(F)c2n1.

What is the InChIKey of 5-amino-3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2S)-1,2-dimethylpyrrolidin-2-yl]methoxy]-8-fluoro-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-4-carbonitrile?

The InChIKey is VVXCMOWVXZWILC-UHIKRAFYSA-N. The full InChI is InChI=1S/C31H31F4N7OS/c1-30(8-3-9-41(30)2)15-43-29-39-27-18(28(40-29)42-12-16-4-5-17(13-42)38-16)10-21(31(33,34)35)25(26(27)32)20-14-44-23-7-6-22(37)19(11-36)24(20)23/h6-7,10,14,16-17,38H,3-5,8-9,12-13,15,37H2,1-2H3/t16?,17?,30-/m0/s1.

What are the key properties of 5-amino-3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2S)-1,2-dimethylpyrrolidin-2-yl]methoxy]-8-fluoro-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-4-carbonitrile?

5-amino-3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2S)-1,2-dimethylpyrrolidin-2-yl]methoxy]-8-fluoro-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-4-carbonitrile has a molecular weight of 625.70 g/mol, XLogP of 5.93, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2S)-1,2-dimethylpyrrolidin-2-yl]methoxy]-8-fluoro-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-4-carbonitrile is sourced from PubChem (CID 167467347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).