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

C26H31N9O4S — CID 140927986

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

8-[(2S)-butan-2-yl]-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonylpyrimidin-2-yl)methylamino]-4-methylpteridin-7-one (PubChem CID 140927986) has the molecular formula C26H31N9O4S and a molecular weight of 565.66 g/mol. Its IUPAC name is 8-[(2S)-butan-2-yl]-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonylpyrimidin-2-yl)methylamino]-4-methylpteridin-7-one.

Molecular Properties

• Compound Name: 8-[(2S)-butan-2-yl]-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonylpyrimidin-2-yl)methylamino]-4-methylpteridin-7-one
• PubChem CID: 140927986
• Molecular Formula: C26H31N9O4S
• Molecular Weight: 565.66 g/mol
• Exact Mass: 565.22
• IUPAC Name: 8-[(2S)-butan-2-yl]-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonylpyrimidin-2-yl)methylamino]-4-methylpteridin-7-one
• SMILES: CC[C@H](C)n1c(=O)c(NCc2ncc(S(=O)(=O)CC)cn2)nc2c(C)nc(-c3c(OC)ncnc3C3CC3)nc21
• InChI: InChI=1S/C26H31N9O4S/c1-6-14(3)35-24-20(15(4)32-22(34-24)19-21(16-8-9-16)30-13-31-25(19)39-5)33-23(26(35)36)29-12-18-27-10-17(11-28-18)40(37,38)7-2/h10-11,13-14,16H,6-9,12H2,1-5H3,(H,29,33)/t14-/m0/s1
• InChIKey: SRXSSGJLBSZTSV-AWEZNQCLSA-N
• XLogP: 3.00
• TPSA: 167.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.66
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

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

The IUPAC name of 8-[(2S)-butan-2-yl]-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonylpyrimidin-2-yl)methylamino]-4-methylpteridin-7-one (CID 140927986) is 8-[(2S)-butan-2-yl]-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonylpyrimidin-2-yl)methylamino]-4-methylpteridin-7-one.

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

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

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

The InChIKey is SRXSSGJLBSZTSV-AWEZNQCLSA-N. The full InChI is InChI=1S/C26H31N9O4S/c1-6-14(3)35-24-20(15(4)32-22(34-24)19-21(16-8-9-16)30-13-31-25(19)39-5)33-23(26(35)36)29-12-18-27-10-17(11-28-18)40(37,38)7-2/h10-11,13-14,16H,6-9,12H2,1-5H3,(H,29,33)/t14-/m0/s1.

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

8-[(2S)-butan-2-yl]-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonylpyrimidin-2-yl)methylamino]-4-methylpteridin-7-one has a molecular weight of 565.66 g/mol, XLogP of 3.00, 10 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(2S)-butan-2-yl]-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonylpyrimidin-2-yl)methylamino]-4-methylpteridin-7-one is sourced from PubChem (CID 140927986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).