N-[3-[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide

C24H24F2N8O3S — CID 85470934

About N-[3-[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide

N-[3-[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide (PubChem CID 85470934) has the molecular formula C24H24F2N8O3S and a molecular weight of 542.57 g/mol. Its IUPAC name is N-[3-[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide.

Molecular Properties

• Compound Name: N-[3-[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide
• PubChem CID: 85470934
• Molecular Formula: C24H24F2N8O3S
• Molecular Weight: 542.57 g/mol
• Exact Mass: 542.17
• IUPAC Name: N-[3-[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide
• SMILES: Nc1ncc(-c2nc(N3CCOCC3)c3nc(-c4cccc(NS(=O)(=O)CCCF)c4F)ccc3n2)cn1
• InChI: InChI=1S/C24H24F2N8O3S/c25-7-2-12-38(35,36)33-18-4-1-3-16(20(18)26)17-5-6-19-21(30-17)23(34-8-10-37-11-9-34)32-22(31-19)15-13-28-24(27)29-14-15/h1,3-6,13-14,33H,2,7-12H2,(H2,27,28,29)
• InChIKey: LPMZZHSJRQXVDE-UHFFFAOYSA-N
• XLogP: 2.81
• TPSA: 149.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.57
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide?

The IUPAC name of N-[3-[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide (CID 85470934) is N-[3-[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide.

What is the SMILES notation for N-[3-[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide?

The canonical SMILES for N-[3-[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide is Nc1ncc(-c2nc(N3CCOCC3)c3nc(-c4cccc(NS(=O)(=O)CCCF)c4F)ccc3n2)cn1.

What is the InChIKey of N-[3-[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide?

The InChIKey is LPMZZHSJRQXVDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F2N8O3S/c25-7-2-12-38(35,36)33-18-4-1-3-16(20(18)26)17-5-6-19-21(30-17)23(34-8-10-37-11-9-34)32-22(31-19)15-13-28-24(27)29-14-15/h1,3-6,13-14,33H,2,7-12H2,(H2,27,28,29).

What are the key properties of N-[3-[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide?

N-[3-[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide has a molecular weight of 542.57 g/mol, XLogP of 2.81, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide is sourced from PubChem (CID 85470934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).