8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[[1-(2-methoxyethylsulfonyl)piperidin-4-yl]methylamino]pteridin-7-one

C28H38N8O5S — CID 118440488

About 8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[[1-(2-methoxyethylsulfonyl)piperidin-4-yl]methylamino]pteridin-7-one

8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[[1-(2-methoxyethylsulfonyl)piperidin-4-yl]methylamino]pteridin-7-one (PubChem CID 118440488) has the molecular formula C28H38N8O5S and a molecular weight of 598.73 g/mol. Its IUPAC name is 8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[[1-(2-methoxyethylsulfonyl)piperidin-4-yl]methylamino]pteridin-7-one.

Molecular Properties

• Compound Name: 8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[[1-(2-methoxyethylsulfonyl)piperidin-4-yl]methylamino]pteridin-7-one
• PubChem CID: 118440488
• Molecular Formula: C28H38N8O5S
• Molecular Weight: 598.73 g/mol
• Exact Mass: 598.27
• IUPAC Name: 8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[[1-(2-methoxyethylsulfonyl)piperidin-4-yl]methylamino]pteridin-7-one
• SMILES: COCCS(=O)(=O)N1CCC(CNc2nc3cnc(-c4c(OC)ncnc4C4CC4)nc3n([C@@H](C)C3CC3)c2=O)CC1
• InChI: InChI=1S/C28H38N8O5S/c1-17(19-4-5-19)36-26-21(15-30-24(34-26)22-23(20-6-7-20)31-16-32-27(22)41-3)33-25(28(36)37)29-14-18-8-10-35(11-9-18)42(38,39)13-12-40-2/h15-20H,4-14H2,1-3H3,(H,29,33)/t17-/m0/s1
• InChIKey: RCSBWDTZTITFCD-KRWDZBQOSA-N
• XLogP: 2.60
• TPSA: 154.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.73
LogP ≤ 5	2.60
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-[[1-(2-methoxyethylsulfonyl)piperidin-4-yl]methylamino]pteridin-7-one?

The IUPAC name of 8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[[1-(2-methoxyethylsulfonyl)piperidin-4-yl]methylamino]pteridin-7-one (CID 118440488) is 8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[[1-(2-methoxyethylsulfonyl)piperidin-4-yl]methylamino]pteridin-7-one.

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

The canonical SMILES for 8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[[1-(2-methoxyethylsulfonyl)piperidin-4-yl]methylamino]pteridin-7-one is COCCS(=O)(=O)N1CCC(CNc2nc3cnc(-c4c(OC)ncnc4C4CC4)nc3n([C@@H](C)C3CC3)c2=O)CC1.

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

The InChIKey is RCSBWDTZTITFCD-KRWDZBQOSA-N. The full InChI is InChI=1S/C28H38N8O5S/c1-17(19-4-5-19)36-26-21(15-30-24(34-26)22-23(20-6-7-20)31-16-32-27(22)41-3)33-25(28(36)37)29-14-18-8-10-35(11-9-18)42(38,39)13-12-40-2/h15-20H,4-14H2,1-3H3,(H,29,33)/t17-/m0/s1.

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

8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[[1-(2-methoxyethylsulfonyl)piperidin-4-yl]methylamino]pteridin-7-one has a molecular weight of 598.73 g/mol, XLogP of 2.60, 12 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-[[1-(2-methoxyethylsulfonyl)piperidin-4-yl]methylamino]pteridin-7-one is sourced from PubChem (CID 118440488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).