N-[3-[4-amino-2-(5-aminopyrazin-2-yl)-8-methoxyquinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide

C22H21F2N7O3S — CID 156677448

About N-[3-[4-amino-2-(5-aminopyrazin-2-yl)-8-methoxyquinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide

N-[3-[4-amino-2-(5-aminopyrazin-2-yl)-8-methoxyquinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide (PubChem CID 156677448) has the molecular formula C22H21F2N7O3S and a molecular weight of 501.52 g/mol. Its IUPAC name is N-[3-[4-amino-2-(5-aminopyrazin-2-yl)-8-methoxyquinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide.

Molecular Properties

• Compound Name: N-[3-[4-amino-2-(5-aminopyrazin-2-yl)-8-methoxyquinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide
• PubChem CID: 156677448
• Molecular Formula: C22H21F2N7O3S
• Molecular Weight: 501.52 g/mol
• Exact Mass: 501.14
• IUPAC Name: N-[3-[4-amino-2-(5-aminopyrazin-2-yl)-8-methoxyquinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide
• SMILES: COc1cc(-c2cccc(NS(=O)(=O)CCCF)c2F)cc2c(N)nc(-c3cnc(N)cn3)nc12
• InChI: InChI=1S/C22H21F2N7O3S/c1-34-17-9-12(13-4-2-5-15(19(13)24)31-35(32,33)7-3-6-23)8-14-20(17)29-22(30-21(14)26)16-10-28-18(25)11-27-16/h2,4-5,8-11,31H,3,6-7H2,1H3,(H2,25,28)(H2,26,29,30)
• InChIKey: AJBXPJUXVUUGBH-UHFFFAOYSA-N
• XLogP: 3.17
• TPSA: 159.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.52
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-amino-2-(5-aminopyrazin-2-yl)-8-methoxyquinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide?

The IUPAC name of N-[3-[4-amino-2-(5-aminopyrazin-2-yl)-8-methoxyquinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide (CID 156677448) is N-[3-[4-amino-2-(5-aminopyrazin-2-yl)-8-methoxyquinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide.

What is the SMILES notation for N-[3-[4-amino-2-(5-aminopyrazin-2-yl)-8-methoxyquinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide?

The canonical SMILES for N-[3-[4-amino-2-(5-aminopyrazin-2-yl)-8-methoxyquinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide is COc1cc(-c2cccc(NS(=O)(=O)CCCF)c2F)cc2c(N)nc(-c3cnc(N)cn3)nc12.

What is the InChIKey of N-[3-[4-amino-2-(5-aminopyrazin-2-yl)-8-methoxyquinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide?

The InChIKey is AJBXPJUXVUUGBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N7O3S/c1-34-17-9-12(13-4-2-5-15(19(13)24)31-35(32,33)7-3-6-23)8-14-20(17)29-22(30-21(14)26)16-10-28-18(25)11-27-16/h2,4-5,8-11,31H,3,6-7H2,1H3,(H2,25,28)(H2,26,29,30).

What are the key properties of N-[3-[4-amino-2-(5-aminopyrazin-2-yl)-8-methoxyquinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide?

N-[3-[4-amino-2-(5-aminopyrazin-2-yl)-8-methoxyquinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide has a molecular weight of 501.52 g/mol, XLogP of 3.17, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-amino-2-(5-aminopyrazin-2-yl)-8-methoxyquinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide is sourced from PubChem (CID 156677448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).