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

C25H23F5N8O3S — CID 86275112

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

N-[3-[2-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide (PubChem CID 86275112) has the molecular formula C25H23F5N8O3S and a molecular weight of 610.57 g/mol. Its IUPAC name is N-[3-[2-[2-amino-4-(trifluoromethyl)pyrimidin-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-amino-4-(trifluoromethyl)pyrimidin-5-yl]-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide
• PubChem CID: 86275112
• Molecular Formula: C25H23F5N8O3S
• Molecular Weight: 610.57 g/mol
• Exact Mass: 610.15
• IUPAC Name: N-[3-[2-[2-amino-4-(trifluoromethyl)pyrimidin-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)c(C(F)(F)F)n1
• InChI: InChI=1S/C25H23F5N8O3S/c26-7-2-12-42(39,40)37-17-4-1-3-14(19(17)27)16-5-6-18-20(33-16)23(38-8-10-41-11-9-38)36-22(34-18)15-13-32-24(31)35-21(15)25(28,29)30/h1,3-6,13,37H,2,7-12H2,(H2,31,32,35)
• InChIKey: QAPKBGXCXBKSAH-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 149.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.57
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[2-amino-4-(trifluoromethyl)pyrimidin-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-amino-4-(trifluoromethyl)pyrimidin-5-yl]-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide (CID 86275112) is N-[3-[2-[2-amino-4-(trifluoromethyl)pyrimidin-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-amino-4-(trifluoromethyl)pyrimidin-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-amino-4-(trifluoromethyl)pyrimidin-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)c(C(F)(F)F)n1.

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

The InChIKey is QAPKBGXCXBKSAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F5N8O3S/c26-7-2-12-42(39,40)37-17-4-1-3-14(19(17)27)16-5-6-18-20(33-16)23(38-8-10-41-11-9-38)36-22(34-18)15-13-32-24(31)35-21(15)25(28,29)30/h1,3-6,13,37H,2,7-12H2,(H2,31,32,35).

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

N-[3-[2-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide has a molecular weight of 610.57 g/mol, XLogP of 3.83, 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-amino-4-(trifluoromethyl)pyrimidin-5-yl]-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide is sourced from PubChem (CID 86275112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).