2-amino-4-[6-chloro-2-[[(2S,4R)-1,4-dimethylpyrrolidin-2-yl]methoxy]-8-fluoroquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

C24H20ClF2N5OS — CID 171753971

About 2-amino-4-[6-chloro-2-[[(2S,4R)-1,4-dimethylpyrrolidin-2-yl]methoxy]-8-fluoroquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

2-amino-4-[6-chloro-2-[[(2S,4R)-1,4-dimethylpyrrolidin-2-yl]methoxy]-8-fluoroquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (PubChem CID 171753971) has the molecular formula C24H20ClF2N5OS and a molecular weight of 499.97 g/mol. Its IUPAC name is 2-amino-4-[6-chloro-2-[[(2S,4R)-1,4-dimethylpyrrolidin-2-yl]methoxy]-8-fluoroquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-4-[6-chloro-2-[[(2S,4R)-1,4-dimethylpyrrolidin-2-yl]methoxy]-8-fluoroquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• PubChem CID: 171753971
• Molecular Formula: C24H20ClF2N5OS
• Molecular Weight: 499.97 g/mol
• Exact Mass: 499.10
• IUPAC Name: 2-amino-4-[6-chloro-2-[[(2S,4R)-1,4-dimethylpyrrolidin-2-yl]methoxy]-8-fluoroquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• SMILES: C[C@@H]1C[C@@H](COc2ncc3cc(Cl)c(-c4ccc(F)c5sc(N)c(C#N)c45)c(F)c3n2)N(C)C1
• InChI: InChI=1S/C24H20ClF2N5OS/c1-11-5-13(32(2)9-11)10-33-24-30-8-12-6-16(25)19(20(27)21(12)31-24)14-3-4-17(26)22-18(14)15(7-28)23(29)34-22/h3-4,6,8,11,13H,5,9-10,29H2,1-2H3/t11-,13+/m1/s1
• InChIKey: OIPLZSRLYFTGTO-YPMHNXCESA-N
• XLogP: 5.62
• TPSA: 88.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.97
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[6-chloro-2-[[(2S,4R)-1,4-dimethylpyrrolidin-2-yl]methoxy]-8-fluoroquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The IUPAC name of 2-amino-4-[6-chloro-2-[[(2S,4R)-1,4-dimethylpyrrolidin-2-yl]methoxy]-8-fluoroquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (CID 171753971) is 2-amino-4-[6-chloro-2-[[(2S,4R)-1,4-dimethylpyrrolidin-2-yl]methoxy]-8-fluoroquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

What is the SMILES notation for 2-amino-4-[6-chloro-2-[[(2S,4R)-1,4-dimethylpyrrolidin-2-yl]methoxy]-8-fluoroquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The canonical SMILES for 2-amino-4-[6-chloro-2-[[(2S,4R)-1,4-dimethylpyrrolidin-2-yl]methoxy]-8-fluoroquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is C[C@@H]1C[C@@H](COc2ncc3cc(Cl)c(-c4ccc(F)c5sc(N)c(C#N)c45)c(F)c3n2)N(C)C1.

What is the InChIKey of 2-amino-4-[6-chloro-2-[[(2S,4R)-1,4-dimethylpyrrolidin-2-yl]methoxy]-8-fluoroquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The InChIKey is OIPLZSRLYFTGTO-YPMHNXCESA-N. The full InChI is InChI=1S/C24H20ClF2N5OS/c1-11-5-13(32(2)9-11)10-33-24-30-8-12-6-16(25)19(20(27)21(12)31-24)14-3-4-17(26)22-18(14)15(7-28)23(29)34-22/h3-4,6,8,11,13H,5,9-10,29H2,1-2H3/t11-,13+/m1/s1.

What are the key properties of 2-amino-4-[6-chloro-2-[[(2S,4R)-1,4-dimethylpyrrolidin-2-yl]methoxy]-8-fluoroquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

2-amino-4-[6-chloro-2-[[(2S,4R)-1,4-dimethylpyrrolidin-2-yl]methoxy]-8-fluoroquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile has a molecular weight of 499.97 g/mol, XLogP of 5.62, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[6-chloro-2-[[(2S,4R)-1,4-dimethylpyrrolidin-2-yl]methoxy]-8-fluoroquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 171753971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).