2-(4,6-dicyclopropylpyrimidin-5-yl)-6-[2-(4-ethylsulfonylphenyl)ethyl]-8-[(3S)-oxolan-3-yl]pteridin-7-one

C30H32N6O4S — CID 148634607

IUPAC2-(4,6-dicyclopropylpyrimidin-5-yl)-6-[2-(4-ethylsulfonylphenyl)ethyl]-8-[(3S)-oxolan-3-yl]pteridin-7-one
SMILESCCS(=O)(=O)c1ccc(CCc2nc3cnc(-c4c(C5CC5)ncnc4C4CC4)nc3n([C@H]3CCOC3)c2=O)cc1
InChIInChI=1S/C30H32N6O4S/c1-2-41(38,39)22-10-3-18(4-11-22)5-12-23-30(37)36(21-13-14-40-16-21)29-24(34-23)15-31-28(35-29)25-26(19-6-7-19)32-17-33-27(25)20-8-9-20/h3-4,10-11,15,17,19-21H,2,5-9,12-14,16H2,1H3/t21-/m0/s1
InChIKeyNIVAERLDCXTKOA-NRFANRHFSA-N
MW572.69 g/mol
LogP3.94
Rot. Bonds9

About 2-(4,6-dicyclopropylpyrimidin-5-yl)-6-[2-(4-ethylsulfonylphenyl)ethyl]-8-[(3S)-oxolan-3-yl]pteridin-7-one

2-(4,6-dicyclopropylpyrimidin-5-yl)-6-[2-(4-ethylsulfonylphenyl)ethyl]-8-[(3S)-oxolan-3-yl]pteridin-7-one (PubChem CID 148634607) has the molecular formula C30H32N6O4S and a molecular weight of 572.69 g/mol. Its IUPAC name is 2-(4,6-dicyclopropylpyrimidin-5-yl)-6-[2-(4-ethylsulfonylphenyl)ethyl]-8-[(3S)-oxolan-3-yl]pteridin-7-one.

Molecular Properties

Compound Name2-(4,6-dicyclopropylpyrimidin-5-yl)-6-[2-(4-ethylsulfonylphenyl)ethyl]-8-[(3S)-oxolan-3-yl]pteridin-7-one
PubChem CID148634607
Molecular FormulaC30H32N6O4S
Molecular Weight572.69 g/mol
Exact Mass572.22
IUPAC Name2-(4,6-dicyclopropylpyrimidin-5-yl)-6-[2-(4-ethylsulfonylphenyl)ethyl]-8-[(3S)-oxolan-3-yl]pteridin-7-one
SMILESCCS(=O)(=O)c1ccc(CCc2nc3cnc(-c4c(C5CC5)ncnc4C4CC4)nc3n([C@H]3CCOC3)c2=O)cc1
InChIInChI=1S/C30H32N6O4S/c1-2-41(38,39)22-10-3-18(4-11-22)5-12-23-30(37)36(21-13-14-40-16-21)29-24(34-23)15-31-28(35-29)25-26(19-6-7-19)32-17-33-27(25)20-8-9-20/h3-4,10-11,15,17,19-21H,2,5-9,12-14,16H2,1H3/t21-/m0/s1
InChIKeyNIVAERLDCXTKOA-NRFANRHFSA-N
XLogP3.94
TPSA129.82 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.69
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 2-(4,6-dicyclopropylpyrimidin-5-yl)-6-[2-(4-ethylsulfonylphenyl)ethyl]-8-[(3S)-oxolan-3-yl]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 2-(4,6-dicyclopropylpyrimidin-5-yl)-6-[2-(4-ethylsulfonylphenyl)ethyl]-8-[(3S)-oxolan-3-yl]pteridin-7-one?
The IUPAC name of 2-(4,6-dicyclopropylpyrimidin-5-yl)-6-[2-(4-ethylsulfonylphenyl)ethyl]-8-[(3S)-oxolan-3-yl]pteridin-7-one (CID 148634607) is 2-(4,6-dicyclopropylpyrimidin-5-yl)-6-[2-(4-ethylsulfonylphenyl)ethyl]-8-[(3S)-oxolan-3-yl]pteridin-7-one.
What is the SMILES notation for 2-(4,6-dicyclopropylpyrimidin-5-yl)-6-[2-(4-ethylsulfonylphenyl)ethyl]-8-[(3S)-oxolan-3-yl]pteridin-7-one?
The canonical SMILES for 2-(4,6-dicyclopropylpyrimidin-5-yl)-6-[2-(4-ethylsulfonylphenyl)ethyl]-8-[(3S)-oxolan-3-yl]pteridin-7-one is CCS(=O)(=O)c1ccc(CCc2nc3cnc(-c4c(C5CC5)ncnc4C4CC4)nc3n([C@H]3CCOC3)c2=O)cc1.
What is the InChIKey of 2-(4,6-dicyclopropylpyrimidin-5-yl)-6-[2-(4-ethylsulfonylphenyl)ethyl]-8-[(3S)-oxolan-3-yl]pteridin-7-one?
The InChIKey is NIVAERLDCXTKOA-NRFANRHFSA-N. The full InChI is InChI=1S/C30H32N6O4S/c1-2-41(38,39)22-10-3-18(4-11-22)5-12-23-30(37)36(21-13-14-40-16-21)29-24(34-23)15-31-28(35-29)25-26(19-6-7-19)32-17-33-27(25)20-8-9-20/h3-4,10-11,15,17,19-21H,2,5-9,12-14,16H2,1H3/t21-/m0/s1.
What are the key properties of 2-(4,6-dicyclopropylpyrimidin-5-yl)-6-[2-(4-ethylsulfonylphenyl)ethyl]-8-[(3S)-oxolan-3-yl]pteridin-7-one?
2-(4,6-dicyclopropylpyrimidin-5-yl)-6-[2-(4-ethylsulfonylphenyl)ethyl]-8-[(3S)-oxolan-3-yl]pteridin-7-one has a molecular weight of 572.69 g/mol, XLogP of 3.94, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,6-dicyclopropylpyrimidin-5-yl)-6-[2-(4-ethylsulfonylphenyl)ethyl]-8-[(3S)-oxolan-3-yl]pteridin-7-one is sourced from PubChem (CID 148634607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).