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

C27H29F3N8O2S — CID 140928024

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

2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[[4-(ethylsulfonimidoyl)phenyl]methylamino]-4-methyl-8-[(2S)-1,1,1-trifluoropropan-2-yl]pteridin-7-one (PubChem CID 140928024) has the molecular formula C27H29F3N8O2S and a molecular weight of 586.64 g/mol. Its IUPAC name is 2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[[4-(ethylsulfonimidoyl)phenyl]methylamino]-4-methyl-8-[(2S)-1,1,1-trifluoropropan-2-yl]pteridin-7-one.

Molecular Properties

• Compound Name: 2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[[4-(ethylsulfonimidoyl)phenyl]methylamino]-4-methyl-8-[(2S)-1,1,1-trifluoropropan-2-yl]pteridin-7-one
• PubChem CID: 140928024
• Molecular Formula: C27H29F3N8O2S
• Molecular Weight: 586.64 g/mol
• Exact Mass: 586.21
• IUPAC Name: 2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[[4-(ethylsulfonimidoyl)phenyl]methylamino]-4-methyl-8-[(2S)-1,1,1-trifluoropropan-2-yl]pteridin-7-one
• SMILES: [H]N=S(=O)(CC)c1ccc(CNc2nc3c(C)nc(-c4c(C)ncnc4C4CC4)nc3n([C@@H](C)C(F)(F)F)c2=O)cc1
• InChI: InChI=1S/C27H29F3N8O2S/c1-5-41(31,40)19-10-6-17(7-11-19)12-32-24-26(39)38(16(4)27(28,29)30)25-21(36-24)15(3)35-23(37-25)20-14(2)33-13-34-22(20)18-8-9-18/h6-7,10-11,13,16,18,31H,5,8-9,12H2,1-4H3,(H,32,36)/t16-,41?/m0/s1
• InChIKey: VNZQUWOUYOQRLK-YKXCKGHQSA-N
• XLogP: 5.30
• TPSA: 139.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.64
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[[4-(ethylsulfonimidoyl)phenyl]methylamino]-4-methyl-8-[(2S)-1,1,1-trifluoropropan-2-yl]pteridin-7-one (CID 140928024) is 2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[[4-(ethylsulfonimidoyl)phenyl]methylamino]-4-methyl-8-[(2S)-1,1,1-trifluoropropan-2-yl]pteridin-7-one.

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

The canonical SMILES for 2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[[4-(ethylsulfonimidoyl)phenyl]methylamino]-4-methyl-8-[(2S)-1,1,1-trifluoropropan-2-yl]pteridin-7-one is [H]N=S(=O)(CC)c1ccc(CNc2nc3c(C)nc(-c4c(C)ncnc4C4CC4)nc3n([C@@H](C)C(F)(F)F)c2=O)cc1.

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

The InChIKey is VNZQUWOUYOQRLK-YKXCKGHQSA-N. The full InChI is InChI=1S/C27H29F3N8O2S/c1-5-41(31,40)19-10-6-17(7-11-19)12-32-24-26(39)38(16(4)27(28,29)30)25-21(36-24)15(3)35-23(37-25)20-14(2)33-13-34-22(20)18-8-9-18/h6-7,10-11,13,16,18,31H,5,8-9,12H2,1-4H3,(H,32,36)/t16-,41?/m0/s1.

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

2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[[4-(ethylsulfonimidoyl)phenyl]methylamino]-4-methyl-8-[(2S)-1,1,1-trifluoropropan-2-yl]pteridin-7-one has a molecular weight of 586.64 g/mol, XLogP of 5.30, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[[4-(ethylsulfonimidoyl)phenyl]methylamino]-4-methyl-8-[(2S)-1,1,1-trifluoropropan-2-yl]pteridin-7-one is sourced from PubChem (CID 140928024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).