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

C28H32N8O4S — CID 140927993

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

8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(6-ethylsulfonyl-3-pyridinyl)methylamino]-4-methylpteridin-7-one (PubChem CID 140927993) has the molecular formula C28H32N8O4S and a molecular weight of 576.68 g/mol. Its IUPAC name is 8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(6-ethylsulfonyl-3-pyridinyl)methylamino]-4-methylpteridin-7-one.

Molecular Properties

• Compound Name: 8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(6-ethylsulfonyl-3-pyridinyl)methylamino]-4-methylpteridin-7-one
• PubChem CID: 140927993
• Molecular Formula: C28H32N8O4S
• Molecular Weight: 576.68 g/mol
• Exact Mass: 576.23
• IUPAC Name: 8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(6-ethylsulfonyl-3-pyridinyl)methylamino]-4-methylpteridin-7-one
• SMILES: CCS(=O)(=O)c1ccc(CNc2nc3c(C)nc(-c4c(OC)ncnc4C4CC4)nc3n([C@@H](C)C3CC3)c2=O)cn1
• InChI: InChI=1S/C28H32N8O4S/c1-5-41(38,39)20-11-6-17(12-29-20)13-30-25-28(37)36(16(3)18-7-8-18)26-22(34-25)15(2)33-24(35-26)21-23(19-9-10-19)31-14-32-27(21)40-4/h6,11-12,14,16,18-19H,5,7-10,13H2,1-4H3,(H,30,34)/t16-/m0/s1
• InChIKey: LWBUPAQPGSQIHQ-INIZCTEOSA-N
• XLogP: 3.61
• TPSA: 154.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.68
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(6-ethylsulfonyl-3-pyridinyl)methylamino]-4-methylpteridin-7-one?

The IUPAC name of 8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(6-ethylsulfonyl-3-pyridinyl)methylamino]-4-methylpteridin-7-one (CID 140927993) is 8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(6-ethylsulfonyl-3-pyridinyl)methylamino]-4-methylpteridin-7-one.

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

The canonical SMILES for 8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(6-ethylsulfonyl-3-pyridinyl)methylamino]-4-methylpteridin-7-one is CCS(=O)(=O)c1ccc(CNc2nc3c(C)nc(-c4c(OC)ncnc4C4CC4)nc3n([C@@H](C)C3CC3)c2=O)cn1.

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

The InChIKey is LWBUPAQPGSQIHQ-INIZCTEOSA-N. The full InChI is InChI=1S/C28H32N8O4S/c1-5-41(38,39)20-11-6-17(12-29-20)13-30-25-28(37)36(16(3)18-7-8-18)26-22(34-25)15(2)33-24(35-26)21-23(19-9-10-19)31-14-32-27(21)40-4/h6,11-12,14,16,18-19H,5,7-10,13H2,1-4H3,(H,30,34)/t16-/m0/s1.

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

8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(6-ethylsulfonyl-3-pyridinyl)methylamino]-4-methylpteridin-7-one has a molecular weight of 576.68 g/mol, XLogP of 3.61, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(6-ethylsulfonyl-3-pyridinyl)methylamino]-4-methylpteridin-7-one is sourced from PubChem (CID 140927993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).