8-(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 118464034

IUPAC8-(1-cyclopropylethyl)-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(2-ethylsulfonyl-2-azaspiro[3.3]heptan-6-yl)methylamino]pteridin-7-one
SMILESCCS(=O)(=O)N1CC2(CC(CNc3nc4cnc(-c5c(OC)ncnc5C5CC5)nc4n(C(C)C4CC4)c3=O)C2)C1
InChIInChI=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)
InChIKeyVPZZJEZROOCXGR-UHFFFAOYSA-N
MW580.72 g/mol
LogP2.97
Rot. Bonds10

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

8-(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 118464034) has the molecular formula C28H36N8O4S and a molecular weight of 580.72 g/mol. Its IUPAC name is 8-(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 Name8-(1-cyclopropylethyl)-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(2-ethylsulfonyl-2-azaspiro[3.3]heptan-6-yl)methylamino]pteridin-7-one
PubChem CID118464034
Molecular FormulaC28H36N8O4S
Molecular Weight580.72 g/mol
Exact Mass580.26
IUPAC Name8-(1-cyclopropylethyl)-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(2-ethylsulfonyl-2-azaspiro[3.3]heptan-6-yl)methylamino]pteridin-7-one
SMILESCCS(=O)(=O)N1CC2(CC(CNc3nc4cnc(-c5c(OC)ncnc5C5CC5)nc4n(C(C)C4CC4)c3=O)C2)C1
InChIInChI=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)
InChIKeyVPZZJEZROOCXGR-UHFFFAOYSA-N
XLogP2.97
TPSA145.09 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.72
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-(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-(1-cyclopropylethyl)-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(2-ethylsulfonyl-2-azaspiro[3.3]heptan-6-yl)methylamino]pteridin-7-one (CID 118464034) is 8-(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-(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-(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(C)C4CC4)c3=O)C2)C1.
What is the InChIKey of 8-(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-UHFFFAOYSA-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).
What are the key properties of 8-(1-cyclopropylethyl)-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(2-ethylsulfonyl-2-azaspiro[3.3]heptan-6-yl)methylamino]pteridin-7-one?
8-(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-(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 118464034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).