2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-[(2S)-1-methoxypropan-2-yl]pteridin-7-one

C26H30N8O5S — CID 118440361

About 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-[(2S)-1-methoxypropan-2-yl]pteridin-7-one

2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-[(2S)-1-methoxypropan-2-yl]pteridin-7-one (PubChem CID 118440361) has the molecular formula C26H30N8O5S and a molecular weight of 566.64 g/mol. Its IUPAC name is 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-[(2S)-1-methoxypropan-2-yl]pteridin-7-one.

Molecular Properties

• Compound Name: 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-[(2S)-1-methoxypropan-2-yl]pteridin-7-one
• PubChem CID: 118440361
• Molecular Formula: C26H30N8O5S
• Molecular Weight: 566.64 g/mol
• Exact Mass: 566.21
• IUPAC Name: 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-[(2S)-1-methoxypropan-2-yl]pteridin-7-one
• SMILES: CCS(=O)(=O)c1ccc(CNc2nc3cnc(-c4c(OC)ncnc4C4CC4)nc3n([C@@H](C)COC)c2=O)nc1
• InChI: InChI=1S/C26H30N8O5S/c1-5-40(36,37)18-9-8-17(27-11-18)10-28-23-26(35)34(15(2)13-38-3)24-19(32-23)12-29-22(33-24)20-21(16-6-7-16)30-14-31-25(20)39-4/h8-9,11-12,14-16H,5-7,10,13H2,1-4H3,(H,28,32)/t15-/m0/s1
• InChIKey: DJXGDBDTYQAVGM-HNNXBMFYSA-N
• XLogP: 2.54
• TPSA: 163.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.64
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-[(2S)-1-methoxypropan-2-yl]pteridin-7-one?

The IUPAC name of 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-[(2S)-1-methoxypropan-2-yl]pteridin-7-one (CID 118440361) is 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-[(2S)-1-methoxypropan-2-yl]pteridin-7-one.

What is the SMILES notation for 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-[(2S)-1-methoxypropan-2-yl]pteridin-7-one?

The canonical SMILES for 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-[(2S)-1-methoxypropan-2-yl]pteridin-7-one is CCS(=O)(=O)c1ccc(CNc2nc3cnc(-c4c(OC)ncnc4C4CC4)nc3n([C@@H](C)COC)c2=O)nc1.

What is the InChIKey of 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-[(2S)-1-methoxypropan-2-yl]pteridin-7-one?

The InChIKey is DJXGDBDTYQAVGM-HNNXBMFYSA-N. The full InChI is InChI=1S/C26H30N8O5S/c1-5-40(36,37)18-9-8-17(27-11-18)10-28-23-26(35)34(15(2)13-38-3)24-19(32-23)12-29-22(33-24)20-21(16-6-7-16)30-14-31-25(20)39-4/h8-9,11-12,14-16H,5-7,10,13H2,1-4H3,(H,28,32)/t15-/m0/s1.

What are the key properties of 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-[(2S)-1-methoxypropan-2-yl]pteridin-7-one?

2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-[(2S)-1-methoxypropan-2-yl]pteridin-7-one has a molecular weight of 566.64 g/mol, XLogP of 2.54, 11 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-[(2S)-1-methoxypropan-2-yl]pteridin-7-one is sourced from PubChem (CID 118440361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).