2-amino-4-[4-[[2-(cyanomethyl)-3-hydroxycyclobutyl]-methylamino]-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

C33H29F6N7O2S — CID 170767884

About 2-amino-4-[4-[[2-(cyanomethyl)-3-hydroxycyclobutyl]-methylamino]-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-[[2-(cyanomethyl)-3-hydroxycyclobutyl]-methylamino]-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 170767884) has the molecular formula C33H29F6N7O2S and a molecular weight of 701.70 g/mol. Its IUPAC name is 2-amino-4-[4-[[2-(cyanomethyl)-3-hydroxycyclobutyl]-methylamino]-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-[[2-(cyanomethyl)-3-hydroxycyclobutyl]-methylamino]-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: 170767884
• Molecular Formula: C33H29F6N7O2S
• Molecular Weight: 701.70 g/mol
• Exact Mass: 701.20
• IUPAC Name: 2-amino-4-[4-[[2-(cyanomethyl)-3-hydroxycyclobutyl]-methylamino]-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: CN(c1nc(OCC23CCCN2CC(F)C3)nc2c(F)c(-c3ccc(F)c4sc(N)c(C#N)c34)c(C(F)(F)F)cc12)C1CC(O)C1CC#N
• InChI: InChI=1S/C33H29F6N7O2S/c1-45(22-10-23(47)16(22)5-7-40)30-18-9-20(33(37,38)39)25(17-3-4-21(35)28-24(17)19(12-41)29(42)49-28)26(36)27(18)43-31(44-30)48-14-32-6-2-8-46(32)13-15(34)11-32/h3-4,9,15-16,22-23,47H,2,5-6,8,10-11,13-14,42H2,1H3
• InChIKey: RNIBIJFIVMXCRI-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 135.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.70
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[4-[[2-(cyanomethyl)-3-hydroxycyclobutyl]-methylamino]-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-[[2-(cyanomethyl)-3-hydroxycyclobutyl]-methylamino]-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 170767884) is 2-amino-4-[4-[[2-(cyanomethyl)-3-hydroxycyclobutyl]-methylamino]-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-[[2-(cyanomethyl)-3-hydroxycyclobutyl]-methylamino]-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-[[2-(cyanomethyl)-3-hydroxycyclobutyl]-methylamino]-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 CN(c1nc(OCC23CCCN2CC(F)C3)nc2c(F)c(-c3ccc(F)c4sc(N)c(C#N)c34)c(C(F)(F)F)cc12)C1CC(O)C1CC#N.

What is the InChIKey of 2-amino-4-[4-[[2-(cyanomethyl)-3-hydroxycyclobutyl]-methylamino]-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 RNIBIJFIVMXCRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29F6N7O2S/c1-45(22-10-23(47)16(22)5-7-40)30-18-9-20(33(37,38)39)25(17-3-4-21(35)28-24(17)19(12-41)29(42)49-28)26(36)27(18)43-31(44-30)48-14-32-6-2-8-46(32)13-15(34)11-32/h3-4,9,15-16,22-23,47H,2,5-6,8,10-11,13-14,42H2,1H3.

What are the key properties of 2-amino-4-[4-[[2-(cyanomethyl)-3-hydroxycyclobutyl]-methylamino]-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-[[2-(cyanomethyl)-3-hydroxycyclobutyl]-methylamino]-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 701.70 g/mol, XLogP of 6.32, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[4-[[2-(cyanomethyl)-3-hydroxycyclobutyl]-methylamino]-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 170767884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).