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

C25H25F3N8O3S — CID 118440387

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

2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-[(2R)-1,1,1-trifluoropropan-2-yl]pteridin-7-one (PubChem CID 118440387) has the molecular formula C25H25F3N8O3S and a molecular weight of 574.59 g/mol. Its IUPAC name is 2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-[(2R)-1,1,1-trifluoropropan-2-yl]pteridin-7-one.

Molecular Properties

• Compound Name: 2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-[(2R)-1,1,1-trifluoropropan-2-yl]pteridin-7-one
• PubChem CID: 118440387
• Molecular Formula: C25H25F3N8O3S
• Molecular Weight: 574.59 g/mol
• Exact Mass: 574.17
• IUPAC Name: 2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-[(2R)-1,1,1-trifluoropropan-2-yl]pteridin-7-one
• SMILES: CCS(=O)(=O)c1ccc(CNc2nc3cnc(-c4c(C)ncnc4C4CC4)nc3n([C@H](C)C(F)(F)F)c2=O)nc1
• InChI: InChI=1S/C25H25F3N8O3S/c1-4-40(38,39)17-8-7-16(29-10-17)9-30-22-24(37)36(14(3)25(26,27)28)23-18(34-22)11-31-21(35-23)19-13(2)32-12-33-20(19)15-5-6-15/h7-8,10-12,14-15H,4-6,9H2,1-3H3,(H,30,34)/t14-/m1/s1
• InChIKey: RFPPITCAYFDDTR-CQSZACIVSA-N
• XLogP: 3.75
• TPSA: 145.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.59
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-[(2R)-1,1,1-trifluoropropan-2-yl]pteridin-7-one (CID 118440387) is 2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-[(2R)-1,1,1-trifluoropropan-2-yl]pteridin-7-one.

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

The canonical SMILES for 2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-[(2R)-1,1,1-trifluoropropan-2-yl]pteridin-7-one is CCS(=O)(=O)c1ccc(CNc2nc3cnc(-c4c(C)ncnc4C4CC4)nc3n([C@H](C)C(F)(F)F)c2=O)nc1.

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

The InChIKey is RFPPITCAYFDDTR-CQSZACIVSA-N. The full InChI is InChI=1S/C25H25F3N8O3S/c1-4-40(38,39)17-8-7-16(29-10-17)9-30-22-24(37)36(14(3)25(26,27)28)23-18(34-22)11-31-21(35-23)19-13(2)32-12-33-20(19)15-5-6-15/h7-8,10-12,14-15H,4-6,9H2,1-3H3,(H,30,34)/t14-/m1/s1.

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

2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-[(2R)-1,1,1-trifluoropropan-2-yl]pteridin-7-one has a molecular weight of 574.59 g/mol, XLogP of 3.75, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-[(2R)-1,1,1-trifluoropropan-2-yl]pteridin-7-one is sourced from PubChem (CID 118440387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).