2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(6-ethylsulfonyl-3-pyridinyl)methylamino]-8-[(2S)-1-fluoropropan-2-yl]-4-methylpteridin-7-one

C26H29FN8O3S — CID 140928014

About 2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(6-ethylsulfonyl-3-pyridinyl)methylamino]-8-[(2S)-1-fluoropropan-2-yl]-4-methylpteridin-7-one

2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(6-ethylsulfonyl-3-pyridinyl)methylamino]-8-[(2S)-1-fluoropropan-2-yl]-4-methylpteridin-7-one (PubChem CID 140928014) has the molecular formula C26H29FN8O3S and a molecular weight of 552.64 g/mol. Its IUPAC name is 2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(6-ethylsulfonyl-3-pyridinyl)methylamino]-8-[(2S)-1-fluoropropan-2-yl]-4-methylpteridin-7-one.

Molecular Properties

• Compound Name: 2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(6-ethylsulfonyl-3-pyridinyl)methylamino]-8-[(2S)-1-fluoropropan-2-yl]-4-methylpteridin-7-one
• PubChem CID: 140928014
• Molecular Formula: C26H29FN8O3S
• Molecular Weight: 552.64 g/mol
• Exact Mass: 552.21
• IUPAC Name: 2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(6-ethylsulfonyl-3-pyridinyl)methylamino]-8-[(2S)-1-fluoropropan-2-yl]-4-methylpteridin-7-one
• SMILES: CCS(=O)(=O)c1ccc(CNc2nc3c(C)nc(-c4c(C)ncnc4C4CC4)nc3n([C@@H](C)CF)c2=O)cn1
• InChI: InChI=1S/C26H29FN8O3S/c1-5-39(37,38)19-9-6-17(11-28-19)12-29-24-26(36)35(14(2)10-27)25-21(33-24)16(4)32-23(34-25)20-15(3)30-13-31-22(20)18-7-8-18/h6,9,11,13-14,18H,5,7-8,10,12H2,1-4H3,(H,29,33)/t14-/m0/s1
• InChIKey: NSPKGPFLYMSIGE-AWEZNQCLSA-N
• XLogP: 3.47
• TPSA: 145.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.64
LogP ≤ 5	3.47
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-[(6-ethylsulfonyl-3-pyridinyl)methylamino]-8-[(2S)-1-fluoropropan-2-yl]-4-methylpteridin-7-one?

The IUPAC name of 2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(6-ethylsulfonyl-3-pyridinyl)methylamino]-8-[(2S)-1-fluoropropan-2-yl]-4-methylpteridin-7-one (CID 140928014) is 2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(6-ethylsulfonyl-3-pyridinyl)methylamino]-8-[(2S)-1-fluoropropan-2-yl]-4-methylpteridin-7-one.

What is the SMILES notation for 2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(6-ethylsulfonyl-3-pyridinyl)methylamino]-8-[(2S)-1-fluoropropan-2-yl]-4-methylpteridin-7-one?

The canonical SMILES for 2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(6-ethylsulfonyl-3-pyridinyl)methylamino]-8-[(2S)-1-fluoropropan-2-yl]-4-methylpteridin-7-one is CCS(=O)(=O)c1ccc(CNc2nc3c(C)nc(-c4c(C)ncnc4C4CC4)nc3n([C@@H](C)CF)c2=O)cn1.

What is the InChIKey of 2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(6-ethylsulfonyl-3-pyridinyl)methylamino]-8-[(2S)-1-fluoropropan-2-yl]-4-methylpteridin-7-one?

The InChIKey is NSPKGPFLYMSIGE-AWEZNQCLSA-N. The full InChI is InChI=1S/C26H29FN8O3S/c1-5-39(37,38)19-9-6-17(11-28-19)12-29-24-26(36)35(14(2)10-27)25-21(33-24)16(4)32-23(34-25)20-15(3)30-13-31-22(20)18-7-8-18/h6,9,11,13-14,18H,5,7-8,10,12H2,1-4H3,(H,29,33)/t14-/m0/s1.

What are the key properties of 2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(6-ethylsulfonyl-3-pyridinyl)methylamino]-8-[(2S)-1-fluoropropan-2-yl]-4-methylpteridin-7-one?

2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(6-ethylsulfonyl-3-pyridinyl)methylamino]-8-[(2S)-1-fluoropropan-2-yl]-4-methylpteridin-7-one has a molecular weight of 552.64 g/mol, XLogP of 3.47, 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-[(6-ethylsulfonyl-3-pyridinyl)methylamino]-8-[(2S)-1-fluoropropan-2-yl]-4-methylpteridin-7-one is sourced from PubChem (CID 140928014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).