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

C25H29N9O4S — CID 118440494

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

8-[(2R)-butan-2-yl]-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonylpyrimidin-2-yl)methylamino]pteridin-7-one (PubChem CID 118440494) has the molecular formula C25H29N9O4S and a molecular weight of 551.63 g/mol. Its IUPAC name is 8-[(2R)-butan-2-yl]-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonylpyrimidin-2-yl)methylamino]pteridin-7-one.

Molecular Properties

• Compound Name: 8-[(2R)-butan-2-yl]-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonylpyrimidin-2-yl)methylamino]pteridin-7-one
• PubChem CID: 118440494
• Molecular Formula: C25H29N9O4S
• Molecular Weight: 551.63 g/mol
• Exact Mass: 551.21
• IUPAC Name: 8-[(2R)-butan-2-yl]-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonylpyrimidin-2-yl)methylamino]pteridin-7-one
• SMILES: CC[C@@H](C)n1c(=O)c(NCc2ncc(S(=O)(=O)CC)cn2)nc2cnc(-c3c(OC)ncnc3C3CC3)nc21
• InChI: InChI=1S/C25H29N9O4S/c1-5-14(3)34-23-17(11-28-21(33-23)19-20(15-7-8-15)30-13-31-24(19)38-4)32-22(25(34)35)29-12-18-26-9-16(10-27-18)39(36,37)6-2/h9-11,13-15H,5-8,12H2,1-4H3,(H,29,32)/t14-/m1/s1
• InChIKey: HFQTUWKHEHTBPE-CQSZACIVSA-N
• XLogP: 2.70
• TPSA: 167.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.63
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

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

The IUPAC name of 8-[(2R)-butan-2-yl]-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonylpyrimidin-2-yl)methylamino]pteridin-7-one (CID 118440494) is 8-[(2R)-butan-2-yl]-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonylpyrimidin-2-yl)methylamino]pteridin-7-one.

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

The canonical SMILES for 8-[(2R)-butan-2-yl]-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonylpyrimidin-2-yl)methylamino]pteridin-7-one is CC[C@@H](C)n1c(=O)c(NCc2ncc(S(=O)(=O)CC)cn2)nc2cnc(-c3c(OC)ncnc3C3CC3)nc21.

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

The InChIKey is HFQTUWKHEHTBPE-CQSZACIVSA-N. The full InChI is InChI=1S/C25H29N9O4S/c1-5-14(3)34-23-17(11-28-21(33-23)19-20(15-7-8-15)30-13-31-24(19)38-4)32-22(25(34)35)29-12-18-26-9-16(10-27-18)39(36,37)6-2/h9-11,13-15H,5-8,12H2,1-4H3,(H,29,32)/t14-/m1/s1.

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

8-[(2R)-butan-2-yl]-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonylpyrimidin-2-yl)methylamino]pteridin-7-one has a molecular weight of 551.63 g/mol, XLogP of 2.70, 10 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(2R)-butan-2-yl]-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonylpyrimidin-2-yl)methylamino]pteridin-7-one is sourced from PubChem (CID 118440494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).