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

C26H27F3N8O3S — CID 118440430

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

2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-[(2R)-1,1,1-trifluorobutan-2-yl]pteridin-7-one (PubChem CID 118440430) has the molecular formula C26H27F3N8O3S and a molecular weight of 588.62 g/mol. Its IUPAC name is 2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-[(2R)-1,1,1-trifluorobutan-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-trifluorobutan-2-yl]pteridin-7-one
• PubChem CID: 118440430
• Molecular Formula: C26H27F3N8O3S
• Molecular Weight: 588.62 g/mol
• Exact Mass: 588.19
• IUPAC Name: 2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-[(2R)-1,1,1-trifluorobutan-2-yl]pteridin-7-one
• SMILES: CC[C@@H](n1c(=O)c(NCc2ccc(S(=O)(=O)CC)cn2)nc2cnc(-c3c(C)ncnc3C3CC3)nc21)C(F)(F)F
• InChI: InChI=1S/C26H27F3N8O3S/c1-4-19(26(27,28)29)37-24-18(12-32-22(36-24)20-14(3)33-13-34-21(20)15-6-7-15)35-23(25(37)38)31-10-16-8-9-17(11-30-16)41(39,40)5-2/h8-9,11-13,15,19H,4-7,10H2,1-3H3,(H,31,35)/t19-/m1/s1
• InChIKey: NGUWJCIOCWBUBU-LJQANCHMSA-N
• XLogP: 4.14
• TPSA: 145.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.62
LogP ≤ 5	4.14
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-trifluorobutan-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-trifluorobutan-2-yl]pteridin-7-one (CID 118440430) is 2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-[(2R)-1,1,1-trifluorobutan-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-trifluorobutan-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-trifluorobutan-2-yl]pteridin-7-one is CC[C@@H](n1c(=O)c(NCc2ccc(S(=O)(=O)CC)cn2)nc2cnc(-c3c(C)ncnc3C3CC3)nc21)C(F)(F)F.

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

The InChIKey is NGUWJCIOCWBUBU-LJQANCHMSA-N. The full InChI is InChI=1S/C26H27F3N8O3S/c1-4-19(26(27,28)29)37-24-18(12-32-22(36-24)20-14(3)33-13-34-21(20)15-6-7-15)35-23(25(37)38)31-10-16-8-9-17(11-30-16)41(39,40)5-2/h8-9,11-13,15,19H,4-7,10H2,1-3H3,(H,31,35)/t19-/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-trifluorobutan-2-yl]pteridin-7-one?

2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-[(2R)-1,1,1-trifluorobutan-2-yl]pteridin-7-one has a molecular weight of 588.62 g/mol, XLogP of 4.14, 9 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-trifluorobutan-2-yl]pteridin-7-one is sourced from PubChem (CID 118440430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).