8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(2-ethylsulfonyl-2-azaspiro[3.3]heptan-6-yl)methylamino]pteridin-7-one

C28H36N8O4S — CID 118440478

About 8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(2-ethylsulfonyl-2-azaspiro[3.3]heptan-6-yl)methylamino]pteridin-7-one

8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(2-ethylsulfonyl-2-azaspiro[3.3]heptan-6-yl)methylamino]pteridin-7-one (PubChem CID 118440478) has the molecular formula C28H36N8O4S and a molecular weight of 580.72 g/mol. Its IUPAC name is 8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(2-ethylsulfonyl-2-azaspiro[3.3]heptan-6-yl)methylamino]pteridin-7-one.

Molecular Properties

• Compound Name: 8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(2-ethylsulfonyl-2-azaspiro[3.3]heptan-6-yl)methylamino]pteridin-7-one
• PubChem CID: 118440478
• Molecular Formula: C28H36N8O4S
• Molecular Weight: 580.72 g/mol
• Exact Mass: 580.26
• IUPAC Name: 8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(2-ethylsulfonyl-2-azaspiro[3.3]heptan-6-yl)methylamino]pteridin-7-one
• SMILES: CCS(=O)(=O)N1CC2(CC(CNc3nc4cnc(-c5c(OC)ncnc5C5CC5)nc4n([C@@H](C)C4CC4)c3=O)C2)C1
• InChI: InChI=1S/C28H36N8O4S/c1-4-41(38,39)35-13-28(14-35)9-17(10-28)11-29-24-27(37)36(16(2)18-5-6-18)25-20(33-24)12-30-23(34-25)21-22(19-7-8-19)31-15-32-26(21)40-3/h12,15-19H,4-11,13-14H2,1-3H3,(H,29,33)/t16-/m0/s1
• InChIKey: VPZZJEZROOCXGR-INIZCTEOSA-N
• XLogP: 2.97
• TPSA: 145.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.72
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(2-ethylsulfonyl-2-azaspiro[3.3]heptan-6-yl)methylamino]pteridin-7-one?

The IUPAC name of 8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(2-ethylsulfonyl-2-azaspiro[3.3]heptan-6-yl)methylamino]pteridin-7-one (CID 118440478) is 8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(2-ethylsulfonyl-2-azaspiro[3.3]heptan-6-yl)methylamino]pteridin-7-one.

What is the SMILES notation for 8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(2-ethylsulfonyl-2-azaspiro[3.3]heptan-6-yl)methylamino]pteridin-7-one?

The canonical SMILES for 8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(2-ethylsulfonyl-2-azaspiro[3.3]heptan-6-yl)methylamino]pteridin-7-one is CCS(=O)(=O)N1CC2(CC(CNc3nc4cnc(-c5c(OC)ncnc5C5CC5)nc4n([C@@H](C)C4CC4)c3=O)C2)C1.

What is the InChIKey of 8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(2-ethylsulfonyl-2-azaspiro[3.3]heptan-6-yl)methylamino]pteridin-7-one?

The InChIKey is VPZZJEZROOCXGR-INIZCTEOSA-N. The full InChI is InChI=1S/C28H36N8O4S/c1-4-41(38,39)35-13-28(14-35)9-17(10-28)11-29-24-27(37)36(16(2)18-5-6-18)25-20(33-24)12-30-23(34-25)21-22(19-7-8-19)31-15-32-26(21)40-3/h12,15-19H,4-11,13-14H2,1-3H3,(H,29,33)/t16-/m0/s1.

What are the key properties of 8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(2-ethylsulfonyl-2-azaspiro[3.3]heptan-6-yl)methylamino]pteridin-7-one?

8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(2-ethylsulfonyl-2-azaspiro[3.3]heptan-6-yl)methylamino]pteridin-7-one has a molecular weight of 580.72 g/mol, XLogP of 2.97, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(2-ethylsulfonyl-2-azaspiro[3.3]heptan-6-yl)methylamino]pteridin-7-one is sourced from PubChem (CID 118440478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).