2-amino-7-fluoro-4-[8-fluoro-4-(methylamino)-2-(oxan-4-ylmethoxy)-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile;piperidine

C30H31F5N6O2S — CID 170768949

About 2-amino-7-fluoro-4-[8-fluoro-4-(methylamino)-2-(oxan-4-ylmethoxy)-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile;piperidine

2-amino-7-fluoro-4-[8-fluoro-4-(methylamino)-2-(oxan-4-ylmethoxy)-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile;piperidine (PubChem CID 170768949) has the molecular formula C30H31F5N6O2S and a molecular weight of 634.68 g/mol. Its IUPAC name is 2-amino-7-fluoro-4-[8-fluoro-4-(methylamino)-2-(oxan-4-ylmethoxy)-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile;piperidine.

Molecular Properties

• Compound Name: 2-amino-7-fluoro-4-[8-fluoro-4-(methylamino)-2-(oxan-4-ylmethoxy)-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile;piperidine
• PubChem CID: 170768949
• Molecular Formula: C30H31F5N6O2S
• Molecular Weight: 634.68 g/mol
• Exact Mass: 634.21
• IUPAC Name: 2-amino-7-fluoro-4-[8-fluoro-4-(methylamino)-2-(oxan-4-ylmethoxy)-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile;piperidine
• SMILES: C1CCNCC1.CNc1nc(OCC2CCOCC2)nc2c(F)c(-c3ccc(F)c4sc(N)c(C#N)c34)c(C(F)(F)F)cc12
• InChI: InChI=1S/C25H20F5N5O2S.C5H11N/c1-33-23-13-8-15(25(28,29)30)18(12-2-3-16(26)21-17(12)14(9-31)22(32)38-21)19(27)20(13)34-24(35-23)37-10-11-4-6-36-7-5-11;1-2-4-6-5-3-1/h2-3,8,11H,4-7,10,32H2,1H3,(H,33,34,35);6H,1-5H2
• InChIKey: PHYUGFAZICGOPR-UHFFFAOYSA-N
• XLogP: 6.87
• TPSA: 118.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.68
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-amino-7-fluoro-4-[8-fluoro-4-(methylamino)-2-(oxan-4-ylmethoxy)-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile;piperidine?

The IUPAC name of 2-amino-7-fluoro-4-[8-fluoro-4-(methylamino)-2-(oxan-4-ylmethoxy)-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile;piperidine (CID 170768949) is 2-amino-7-fluoro-4-[8-fluoro-4-(methylamino)-2-(oxan-4-ylmethoxy)-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile;piperidine.

What is the SMILES notation for 2-amino-7-fluoro-4-[8-fluoro-4-(methylamino)-2-(oxan-4-ylmethoxy)-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile;piperidine?

The canonical SMILES for 2-amino-7-fluoro-4-[8-fluoro-4-(methylamino)-2-(oxan-4-ylmethoxy)-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile;piperidine is C1CCNCC1.CNc1nc(OCC2CCOCC2)nc2c(F)c(-c3ccc(F)c4sc(N)c(C#N)c34)c(C(F)(F)F)cc12.

What is the InChIKey of 2-amino-7-fluoro-4-[8-fluoro-4-(methylamino)-2-(oxan-4-ylmethoxy)-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile;piperidine?

The InChIKey is PHYUGFAZICGOPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F5N5O2S.C5H11N/c1-33-23-13-8-15(25(28,29)30)18(12-2-3-16(26)21-17(12)14(9-31)22(32)38-21)19(27)20(13)34-24(35-23)37-10-11-4-6-36-7-5-11;1-2-4-6-5-3-1/h2-3,8,11H,4-7,10,32H2,1H3,(H,33,34,35);6H,1-5H2.

What are the key properties of 2-amino-7-fluoro-4-[8-fluoro-4-(methylamino)-2-(oxan-4-ylmethoxy)-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile;piperidine?

2-amino-7-fluoro-4-[8-fluoro-4-(methylamino)-2-(oxan-4-ylmethoxy)-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile;piperidine has a molecular weight of 634.68 g/mol, XLogP of 6.87, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-7-fluoro-4-[8-fluoro-4-(methylamino)-2-(oxan-4-ylmethoxy)-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile;piperidine is sourced from PubChem (CID 170768949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).