N-[3-[4-amino-2-(2-aminopyrimidin-5-yl)-8-pyrrolidin-1-ylquinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide

C25H26F2N8O2S — CID 156677356

About N-[3-[4-amino-2-(2-aminopyrimidin-5-yl)-8-pyrrolidin-1-ylquinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide

N-[3-[4-amino-2-(2-aminopyrimidin-5-yl)-8-pyrrolidin-1-ylquinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide (PubChem CID 156677356) has the molecular formula C25H26F2N8O2S and a molecular weight of 540.60 g/mol. Its IUPAC name is N-[3-[4-amino-2-(2-aminopyrimidin-5-yl)-8-pyrrolidin-1-ylquinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide.

Molecular Properties

• Compound Name: N-[3-[4-amino-2-(2-aminopyrimidin-5-yl)-8-pyrrolidin-1-ylquinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide
• PubChem CID: 156677356
• Molecular Formula: C25H26F2N8O2S
• Molecular Weight: 540.60 g/mol
• Exact Mass: 540.19
• IUPAC Name: N-[3-[4-amino-2-(2-aminopyrimidin-5-yl)-8-pyrrolidin-1-ylquinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide
• SMILES: Nc1ncc(-c2nc(N)c3cc(-c4cccc(NS(=O)(=O)CCCF)c4F)cc(N4CCCC4)c3n2)cn1
• InChI: InChI=1S/C25H26F2N8O2S/c26-7-4-10-38(36,37)34-19-6-3-5-17(21(19)27)15-11-18-22(20(12-15)35-8-1-2-9-35)32-24(33-23(18)28)16-13-30-25(29)31-14-16/h3,5-6,11-14,34H,1-2,4,7-10H2,(H2,28,32,33)(H2,29,30,31)
• InChIKey: QYRRIQGNWFDAHF-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 153.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.60
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-[3-[4-amino-2-(2-aminopyrimidin-5-yl)-8-pyrrolidin-1-ylquinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide (CID 156677356) is N-[3-[4-amino-2-(2-aminopyrimidin-5-yl)-8-pyrrolidin-1-ylquinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide.

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

The canonical SMILES for N-[3-[4-amino-2-(2-aminopyrimidin-5-yl)-8-pyrrolidin-1-ylquinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide is Nc1ncc(-c2nc(N)c3cc(-c4cccc(NS(=O)(=O)CCCF)c4F)cc(N4CCCC4)c3n2)cn1.

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

The InChIKey is QYRRIQGNWFDAHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F2N8O2S/c26-7-4-10-38(36,37)34-19-6-3-5-17(21(19)27)15-11-18-22(20(12-15)35-8-1-2-9-35)32-24(33-23(18)28)16-13-30-25(29)31-14-16/h3,5-6,11-14,34H,1-2,4,7-10H2,(H2,28,32,33)(H2,29,30,31).

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

N-[3-[4-amino-2-(2-aminopyrimidin-5-yl)-8-pyrrolidin-1-ylquinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide has a molecular weight of 540.60 g/mol, XLogP of 3.76, 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-(2-aminopyrimidin-5-yl)-8-pyrrolidin-1-ylquinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide is sourced from PubChem (CID 156677356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).