2-amino-4-[4-[3-(2-cyanoethyl)pyrrolidin-1-yl]-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

C33H29F6N7OS — CID 170766670

About 2-amino-4-[4-[3-(2-cyanoethyl)pyrrolidin-1-yl]-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

2-amino-4-[4-[3-(2-cyanoethyl)pyrrolidin-1-yl]-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (PubChem CID 170766670) has the molecular formula C33H29F6N7OS and a molecular weight of 685.70 g/mol. Its IUPAC name is 2-amino-4-[4-[3-(2-cyanoethyl)pyrrolidin-1-yl]-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-4-[4-[3-(2-cyanoethyl)pyrrolidin-1-yl]-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• PubChem CID: 170766670
• Molecular Formula: C33H29F6N7OS
• Molecular Weight: 685.70 g/mol
• Exact Mass: 685.21
• IUPAC Name: 2-amino-4-[4-[3-(2-cyanoethyl)pyrrolidin-1-yl]-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• SMILES: N#CCCC1CCN(c2nc(OCC34CCCN3CC(F)C4)nc3c(F)c(-c4ccc(F)c5sc(N)c(C#N)c45)c(C(F)(F)F)cc23)C1
• InChI: InChI=1S/C33H29F6N7OS/c34-18-12-32(7-2-9-46(32)15-18)16-47-31-43-27-20(30(44-31)45-10-6-17(14-45)3-1-8-40)11-22(33(37,38)39)25(26(27)36)19-4-5-23(35)28-24(19)21(13-41)29(42)48-28/h4-5,11,17-18H,1-3,6-7,9-10,12,14-16,42H2
• InChIKey: MPLMPSAJYSGNEO-UHFFFAOYSA-N
• XLogP: 7.35
• TPSA: 115.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.70
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[4-[3-(2-cyanoethyl)pyrrolidin-1-yl]-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The IUPAC name of 2-amino-4-[4-[3-(2-cyanoethyl)pyrrolidin-1-yl]-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (CID 170766670) is 2-amino-4-[4-[3-(2-cyanoethyl)pyrrolidin-1-yl]-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

What is the SMILES notation for 2-amino-4-[4-[3-(2-cyanoethyl)pyrrolidin-1-yl]-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The canonical SMILES for 2-amino-4-[4-[3-(2-cyanoethyl)pyrrolidin-1-yl]-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is N#CCCC1CCN(c2nc(OCC34CCCN3CC(F)C4)nc3c(F)c(-c4ccc(F)c5sc(N)c(C#N)c45)c(C(F)(F)F)cc23)C1.

What is the InChIKey of 2-amino-4-[4-[3-(2-cyanoethyl)pyrrolidin-1-yl]-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The InChIKey is MPLMPSAJYSGNEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29F6N7OS/c34-18-12-32(7-2-9-46(32)15-18)16-47-31-43-27-20(30(44-31)45-10-6-17(14-45)3-1-8-40)11-22(33(37,38)39)25(26(27)36)19-4-5-23(35)28-24(19)21(13-41)29(42)48-28/h4-5,11,17-18H,1-3,6-7,9-10,12,14-16,42H2.

What are the key properties of 2-amino-4-[4-[3-(2-cyanoethyl)pyrrolidin-1-yl]-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

2-amino-4-[4-[3-(2-cyanoethyl)pyrrolidin-1-yl]-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile has a molecular weight of 685.70 g/mol, XLogP of 7.35, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[4-[3-(2-cyanoethyl)pyrrolidin-1-yl]-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 170766670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).