8-[(2S)-butan-2-yl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(5-ethylsulfinylpyrimidin-2-yl)methylamino]-4-methylpteridin-7-one

C26H31N9O2S — CID 139437585

About 8-[(2S)-butan-2-yl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(5-ethylsulfinylpyrimidin-2-yl)methylamino]-4-methylpteridin-7-one

8-[(2S)-butan-2-yl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(5-ethylsulfinylpyrimidin-2-yl)methylamino]-4-methylpteridin-7-one (PubChem CID 139437585) has the molecular formula C26H31N9O2S and a molecular weight of 533.66 g/mol. Its IUPAC name is 8-[(2S)-butan-2-yl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(5-ethylsulfinylpyrimidin-2-yl)methylamino]-4-methylpteridin-7-one.

Molecular Properties

• Compound Name: 8-[(2S)-butan-2-yl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(5-ethylsulfinylpyrimidin-2-yl)methylamino]-4-methylpteridin-7-one
• PubChem CID: 139437585
• Molecular Formula: C26H31N9O2S
• Molecular Weight: 533.66 g/mol
• Exact Mass: 533.23
• IUPAC Name: 8-[(2S)-butan-2-yl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(5-ethylsulfinylpyrimidin-2-yl)methylamino]-4-methylpteridin-7-one
• SMILES: CC[C@H](C)n1c(=O)c(NCc2ncc(S(=O)CC)cn2)nc2c(C)nc(-c3c(C)ncnc3C3CC3)nc21
• InChI: InChI=1S/C26H31N9O2S/c1-6-14(3)35-25-21(16(5)32-23(34-25)20-15(4)30-13-31-22(20)17-8-9-17)33-24(26(35)36)29-12-19-27-10-18(11-28-19)38(37)7-2/h10-11,13-14,17H,6-9,12H2,1-5H3,(H,29,33)/t14-,38?/m0/s1
• InChIKey: PDGYMTWDHXRAQI-BVMQNHTPSA-N
• XLogP: 3.64
• TPSA: 141.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.66
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 8-[(2S)-butan-2-yl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(5-ethylsulfinylpyrimidin-2-yl)methylamino]-4-methylpteridin-7-one?

The IUPAC name of 8-[(2S)-butan-2-yl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(5-ethylsulfinylpyrimidin-2-yl)methylamino]-4-methylpteridin-7-one (CID 139437585) is 8-[(2S)-butan-2-yl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(5-ethylsulfinylpyrimidin-2-yl)methylamino]-4-methylpteridin-7-one.

What is the SMILES notation for 8-[(2S)-butan-2-yl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(5-ethylsulfinylpyrimidin-2-yl)methylamino]-4-methylpteridin-7-one?

The canonical SMILES for 8-[(2S)-butan-2-yl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(5-ethylsulfinylpyrimidin-2-yl)methylamino]-4-methylpteridin-7-one is CC[C@H](C)n1c(=O)c(NCc2ncc(S(=O)CC)cn2)nc2c(C)nc(-c3c(C)ncnc3C3CC3)nc21.

What is the InChIKey of 8-[(2S)-butan-2-yl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(5-ethylsulfinylpyrimidin-2-yl)methylamino]-4-methylpteridin-7-one?

The InChIKey is PDGYMTWDHXRAQI-BVMQNHTPSA-N. The full InChI is InChI=1S/C26H31N9O2S/c1-6-14(3)35-25-21(16(5)32-23(34-25)20-15(4)30-13-31-22(20)17-8-9-17)33-24(26(35)36)29-12-19-27-10-18(11-28-19)38(37)7-2/h10-11,13-14,17H,6-9,12H2,1-5H3,(H,29,33)/t14-,38?/m0/s1.

What are the key properties of 8-[(2S)-butan-2-yl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(5-ethylsulfinylpyrimidin-2-yl)methylamino]-4-methylpteridin-7-one?

8-[(2S)-butan-2-yl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(5-ethylsulfinylpyrimidin-2-yl)methylamino]-4-methylpteridin-7-one has a molecular weight of 533.66 g/mol, XLogP of 3.64, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(2S)-butan-2-yl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(5-ethylsulfinylpyrimidin-2-yl)methylamino]-4-methylpteridin-7-one is sourced from PubChem (CID 139437585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).