2-amino-4-[4-(ethylamino)-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine

C34H35F6N7O3S — CID 170767482

About 2-amino-4-[4-(ethylamino)-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine

2-amino-4-[4-(ethylamino)-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine (PubChem CID 170767482) has the molecular formula C34H35F6N7O3S and a molecular weight of 735.76 g/mol. Its IUPAC name is 2-amino-4-[4-(ethylamino)-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine.

Molecular Properties

• Compound Name: 2-amino-4-[4-(ethylamino)-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
• PubChem CID: 170767482
• Molecular Formula: C34H35F6N7O3S
• Molecular Weight: 735.76 g/mol
• Exact Mass: 735.24
• IUPAC Name: 2-amino-4-[4-(ethylamino)-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
• SMILES: CCNc1nc(OC)nc2c(F)c(-c3ccc(F)c4sc(N)c(C#N)c34)c(C(F)(F)F)cc12.FC1CC2CCCN2C1.O=C1OCC2CCCN12
• InChI: InChI=1S/C21H14F5N5OS.C7H12FN.C6H9NO2/c1-3-29-19-9-6-11(21(24,25)26)14(15(23)16(9)30-20(31-19)32-2)8-4-5-12(22)17-13(8)10(7-27)18(28)33-17;8-6-4-7-2-1-3-9(7)5-6;8-6-7-3-1-2-5(7)4-9-6/h4-6H,3,28H2,1-2H3,(H,29,30,31);6-7H,1-5H2;5H,1-4H2
• InChIKey: KSDOUVAVHWWCKV-UHFFFAOYSA-N
• XLogP: 7.50
• TPSA: 129.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	735.76
LogP ≤ 5	7.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[4-(ethylamino)-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

The IUPAC name of 2-amino-4-[4-(ethylamino)-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine (CID 170767482) is 2-amino-4-[4-(ethylamino)-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine.

What is the SMILES notation for 2-amino-4-[4-(ethylamino)-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

The canonical SMILES for 2-amino-4-[4-(ethylamino)-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine is CCNc1nc(OC)nc2c(F)c(-c3ccc(F)c4sc(N)c(C#N)c34)c(C(F)(F)F)cc12.FC1CC2CCCN2C1.O=C1OCC2CCCN12.

What is the InChIKey of 2-amino-4-[4-(ethylamino)-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

The InChIKey is KSDOUVAVHWWCKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F5N5OS.C7H12FN.C6H9NO2/c1-3-29-19-9-6-11(21(24,25)26)14(15(23)16(9)30-20(31-19)32-2)8-4-5-12(22)17-13(8)10(7-27)18(28)33-17;8-6-4-7-2-1-3-9(7)5-6;8-6-7-3-1-2-5(7)4-9-6/h4-6H,3,28H2,1-2H3,(H,29,30,31);6-7H,1-5H2;5H,1-4H2.

What are the key properties of 2-amino-4-[4-(ethylamino)-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

2-amino-4-[4-(ethylamino)-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine has a molecular weight of 735.76 g/mol, XLogP of 7.50, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[4-(ethylamino)-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine is sourced from PubChem (CID 170767482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).