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

C28H36N8O3S — CID 118440480

IUPAC8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(2-ethylsulfonyl-2-azaspiro[3.3]heptan-6-yl)methylamino]pteridin-7-one
SMILESCCS(=O)(=O)N1CC2(CC(CNc3nc4cnc(-c5c(C)ncnc5C5CC5)nc4n([C@@H](C)C4CC4)c3=O)C2)C1
InChIInChI=1S/C28H36N8O3S/c1-4-40(38,39)35-13-28(14-35)9-18(10-28)11-29-25-27(37)36(17(3)19-5-6-19)26-21(33-25)12-30-24(34-26)22-16(2)31-15-32-23(22)20-7-8-20/h12,15,17-20H,4-11,13-14H2,1-3H3,(H,29,33)/t17-/m0/s1
InChIKeyRATDOJKIUQAHFX-KRWDZBQOSA-N
MW564.72 g/mol
LogP3.27
Rot. Bonds9

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

8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(2-ethylsulfonyl-2-azaspiro[3.3]heptan-6-yl)methylamino]pteridin-7-one (PubChem CID 118440480) has the molecular formula C28H36N8O3S and a molecular weight of 564.72 g/mol. Its IUPAC name is 8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(2-ethylsulfonyl-2-azaspiro[3.3]heptan-6-yl)methylamino]pteridin-7-one.

Molecular Properties

Compound Name8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(2-ethylsulfonyl-2-azaspiro[3.3]heptan-6-yl)methylamino]pteridin-7-one
PubChem CID118440480
Molecular FormulaC28H36N8O3S
Molecular Weight564.72 g/mol
Exact Mass564.26
IUPAC Name8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(2-ethylsulfonyl-2-azaspiro[3.3]heptan-6-yl)methylamino]pteridin-7-one
SMILESCCS(=O)(=O)N1CC2(CC(CNc3nc4cnc(-c5c(C)ncnc5C5CC5)nc4n([C@@H](C)C4CC4)c3=O)C2)C1
InChIInChI=1S/C28H36N8O3S/c1-4-40(38,39)35-13-28(14-35)9-18(10-28)11-29-25-27(37)36(17(3)19-5-6-19)26-21(33-25)12-30-24(34-26)22-16(2)31-15-32-23(22)20-7-8-20/h12,15,17-20H,4-11,13-14H2,1-3H3,(H,29,33)/t17-/m0/s1
InChIKeyRATDOJKIUQAHFX-KRWDZBQOSA-N
XLogP3.27
TPSA135.86 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.72
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of 8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methylpyrimidin-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-methylpyrimidin-5-yl)-6-[(2-ethylsulfonyl-2-azaspiro[3.3]heptan-6-yl)methylamino]pteridin-7-one (CID 118440480) is 8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methylpyrimidin-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-methylpyrimidin-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-methylpyrimidin-5-yl)-6-[(2-ethylsulfonyl-2-azaspiro[3.3]heptan-6-yl)methylamino]pteridin-7-one is CCS(=O)(=O)N1CC2(CC(CNc3nc4cnc(-c5c(C)ncnc5C5CC5)nc4n([C@@H](C)C4CC4)c3=O)C2)C1.
What is the InChIKey of 8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(2-ethylsulfonyl-2-azaspiro[3.3]heptan-6-yl)methylamino]pteridin-7-one?
The InChIKey is RATDOJKIUQAHFX-KRWDZBQOSA-N. The full InChI is InChI=1S/C28H36N8O3S/c1-4-40(38,39)35-13-28(14-35)9-18(10-28)11-29-25-27(37)36(17(3)19-5-6-19)26-21(33-25)12-30-24(34-26)22-16(2)31-15-32-23(22)20-7-8-20/h12,15,17-20H,4-11,13-14H2,1-3H3,(H,29,33)/t17-/m0/s1.
What are the key properties of 8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(2-ethylsulfonyl-2-azaspiro[3.3]heptan-6-yl)methylamino]pteridin-7-one?
8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(2-ethylsulfonyl-2-azaspiro[3.3]heptan-6-yl)methylamino]pteridin-7-one has a molecular weight of 564.72 g/mol, XLogP of 3.27, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(2-ethylsulfonyl-2-azaspiro[3.3]heptan-6-yl)methylamino]pteridin-7-one is sourced from PubChem (CID 118440480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).