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

C24H19ClF2N6S — CID 164878633

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

2-amino-4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methylquinazolin-7-yl]-6-fluoro-1-benzothiophene-3-carbonitrile (PubChem CID 164878633) has the molecular formula C24H19ClF2N6S and a molecular weight of 496.97 g/mol. Its IUPAC name is 2-amino-4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methylquinazolin-7-yl]-6-fluoro-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methylquinazolin-7-yl]-6-fluoro-1-benzothiophene-3-carbonitrile
• PubChem CID: 164878633
• Molecular Formula: C24H19ClF2N6S
• Molecular Weight: 496.97 g/mol
• Exact Mass: 496.10
• IUPAC Name: 2-amino-4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methylquinazolin-7-yl]-6-fluoro-1-benzothiophene-3-carbonitrile
• SMILES: Cc1nc(N2CC3CCC(C2)N3)c2cc(Cl)c(-c3cc(F)cc4sc(N)c(C#N)c34)c(F)c2n1
• InChI: InChI=1S/C24H19ClF2N6S/c1-10-30-22-15(24(31-10)33-8-12-2-3-13(9-33)32-12)6-17(25)20(21(22)27)14-4-11(26)5-18-19(14)16(7-28)23(29)34-18/h4-6,12-13,32H,2-3,8-9,29H2,1H3
• InChIKey: GISGHVJZIWGXOJ-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 90.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.97
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-amino-4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methylquinazolin-7-yl]-6-fluoro-1-benzothiophene-3-carbonitrile (CID 164878633) is 2-amino-4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methylquinazolin-7-yl]-6-fluoro-1-benzothiophene-3-carbonitrile.

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

The canonical SMILES for 2-amino-4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methylquinazolin-7-yl]-6-fluoro-1-benzothiophene-3-carbonitrile is Cc1nc(N2CC3CCC(C2)N3)c2cc(Cl)c(-c3cc(F)cc4sc(N)c(C#N)c34)c(F)c2n1.

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

The InChIKey is GISGHVJZIWGXOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClF2N6S/c1-10-30-22-15(24(31-10)33-8-12-2-3-13(9-33)32-12)6-17(25)20(21(22)27)14-4-11(26)5-18-19(14)16(7-28)23(29)34-18/h4-6,12-13,32H,2-3,8-9,29H2,1H3.

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

2-amino-4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methylquinazolin-7-yl]-6-fluoro-1-benzothiophene-3-carbonitrile has a molecular weight of 496.97 g/mol, XLogP of 5.15, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methylquinazolin-7-yl]-6-fluoro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 164878633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).