3-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methylquinazolin-6-yl]propanenitrile

C25H23F2N7S — CID 164878772

About 3-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methylquinazolin-6-yl]propanenitrile

3-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methylquinazolin-6-yl]propanenitrile (PubChem CID 164878772) has the molecular formula C25H23F2N7S and a molecular weight of 491.57 g/mol. Its IUPAC name is 3-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methylquinazolin-6-yl]propanenitrile.

Molecular Properties

• Compound Name: 3-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methylquinazolin-6-yl]propanenitrile
• PubChem CID: 164878772
• Molecular Formula: C25H23F2N7S
• Molecular Weight: 491.57 g/mol
• Exact Mass: 491.17
• IUPAC Name: 3-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methylquinazolin-6-yl]propanenitrile
• SMILES: Cc1nc(N2CC3CCC(C2)N3)c2cc(CCC#N)c(-c3ccc(F)c4sc(N)nc34)c(F)c2n1
• InChI: InChI=1S/C25H23F2N7S/c1-12-30-21-17(24(31-12)34-10-14-4-5-15(11-34)32-14)9-13(3-2-8-28)19(20(21)27)16-6-7-18(26)23-22(16)33-25(29)35-23/h6-7,9,14-15,32H,2-5,10-11H2,1H3,(H2,29,33)
• InChIKey: RIIQRNJOPBRDPK-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 103.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.57
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methylquinazolin-6-yl]propanenitrile?

The IUPAC name of 3-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methylquinazolin-6-yl]propanenitrile (CID 164878772) is 3-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methylquinazolin-6-yl]propanenitrile.

What is the SMILES notation for 3-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methylquinazolin-6-yl]propanenitrile?

The canonical SMILES for 3-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methylquinazolin-6-yl]propanenitrile is Cc1nc(N2CC3CCC(C2)N3)c2cc(CCC#N)c(-c3ccc(F)c4sc(N)nc34)c(F)c2n1.

What is the InChIKey of 3-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methylquinazolin-6-yl]propanenitrile?

The InChIKey is RIIQRNJOPBRDPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F2N7S/c1-12-30-21-17(24(31-12)34-10-14-4-5-15(11-34)32-14)9-13(3-2-8-28)19(20(21)27)16-6-7-18(26)23-22(16)33-25(29)35-23/h6-7,9,14-15,32H,2-5,10-11H2,1H3,(H2,29,33).

What are the key properties of 3-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methylquinazolin-6-yl]propanenitrile?

3-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methylquinazolin-6-yl]propanenitrile has a molecular weight of 491.57 g/mol, XLogP of 4.47, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methylquinazolin-6-yl]propanenitrile is sourced from PubChem (CID 164878772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).