2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(5-ethylsulfonylpyrimidin-2-yl)methylamino]-4-methyl-8-(1,1,1-trifluoropropan-2-yl)pteridin-7-one

C25H26F3N9O3S — CID 145285756

About 2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(5-ethylsulfonylpyrimidin-2-yl)methylamino]-4-methyl-8-(1,1,1-trifluoropropan-2-yl)pteridin-7-one

2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(5-ethylsulfonylpyrimidin-2-yl)methylamino]-4-methyl-8-(1,1,1-trifluoropropan-2-yl)pteridin-7-one (PubChem CID 145285756) has the molecular formula C25H26F3N9O3S and a molecular weight of 589.60 g/mol. Its IUPAC name is 2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(5-ethylsulfonylpyrimidin-2-yl)methylamino]-4-methyl-8-(1,1,1-trifluoropropan-2-yl)pteridin-7-one.

Molecular Properties

• Compound Name: 2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(5-ethylsulfonylpyrimidin-2-yl)methylamino]-4-methyl-8-(1,1,1-trifluoropropan-2-yl)pteridin-7-one
• PubChem CID: 145285756
• Molecular Formula: C25H26F3N9O3S
• Molecular Weight: 589.60 g/mol
• Exact Mass: 589.18
• IUPAC Name: 2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(5-ethylsulfonylpyrimidin-2-yl)methylamino]-4-methyl-8-(1,1,1-trifluoropropan-2-yl)pteridin-7-one
• SMILES: CCS(=O)(=O)c1cnc(CNc2nc3c(C)nc(-c4c(C)ncnc4C4CC4)nc3n(C(C)C(F)(F)F)c2=O)nc1
• InChI: InChI=1S/C25H26F3N9O3S/c1-5-41(39,40)16-8-29-17(30-9-16)10-31-22-24(38)37(14(4)25(26,27)28)23-19(35-22)13(3)34-21(36-23)18-12(2)32-11-33-20(18)15-6-7-15/h8-9,11,14-15H,5-7,10H2,1-4H3,(H,31,35)
• InChIKey: OWTYYKDMIDWRPT-UHFFFAOYSA-N
• XLogP: 3.46
• TPSA: 158.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.60
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(5-ethylsulfonylpyrimidin-2-yl)methylamino]-4-methyl-8-(1,1,1-trifluoropropan-2-yl)pteridin-7-one?

The IUPAC name of 2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(5-ethylsulfonylpyrimidin-2-yl)methylamino]-4-methyl-8-(1,1,1-trifluoropropan-2-yl)pteridin-7-one (CID 145285756) is 2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(5-ethylsulfonylpyrimidin-2-yl)methylamino]-4-methyl-8-(1,1,1-trifluoropropan-2-yl)pteridin-7-one.

What is the SMILES notation for 2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(5-ethylsulfonylpyrimidin-2-yl)methylamino]-4-methyl-8-(1,1,1-trifluoropropan-2-yl)pteridin-7-one?

The canonical SMILES for 2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(5-ethylsulfonylpyrimidin-2-yl)methylamino]-4-methyl-8-(1,1,1-trifluoropropan-2-yl)pteridin-7-one is CCS(=O)(=O)c1cnc(CNc2nc3c(C)nc(-c4c(C)ncnc4C4CC4)nc3n(C(C)C(F)(F)F)c2=O)nc1.

What is the InChIKey of 2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(5-ethylsulfonylpyrimidin-2-yl)methylamino]-4-methyl-8-(1,1,1-trifluoropropan-2-yl)pteridin-7-one?

The InChIKey is OWTYYKDMIDWRPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N9O3S/c1-5-41(39,40)16-8-29-17(30-9-16)10-31-22-24(38)37(14(4)25(26,27)28)23-19(35-22)13(3)34-21(36-23)18-12(2)32-11-33-20(18)15-6-7-15/h8-9,11,14-15H,5-7,10H2,1-4H3,(H,31,35).

What are the key properties of 2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(5-ethylsulfonylpyrimidin-2-yl)methylamino]-4-methyl-8-(1,1,1-trifluoropropan-2-yl)pteridin-7-one?

2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(5-ethylsulfonylpyrimidin-2-yl)methylamino]-4-methyl-8-(1,1,1-trifluoropropan-2-yl)pteridin-7-one has a molecular weight of 589.60 g/mol, XLogP of 3.46, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(5-ethylsulfonylpyrimidin-2-yl)methylamino]-4-methyl-8-(1,1,1-trifluoropropan-2-yl)pteridin-7-one is sourced from PubChem (CID 145285756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).