2-butyl-3-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)amino]sulfanylphenyl]-3-(ethoxymethyl)phenyl]methyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-one;ethane

C33H43N5O3S — CID 170592144

About 2-butyl-3-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)amino]sulfanylphenyl]-3-(ethoxymethyl)phenyl]methyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-one;ethane

2-butyl-3-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)amino]sulfanylphenyl]-3-(ethoxymethyl)phenyl]methyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-one;ethane (PubChem CID 170592144) has the molecular formula C33H43N5O3S and a molecular weight of 589.81 g/mol. Its IUPAC name is 2-butyl-3-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)amino]sulfanylphenyl]-3-(ethoxymethyl)phenyl]methyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-one;ethane.

Molecular Properties

• Compound Name: 2-butyl-3-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)amino]sulfanylphenyl]-3-(ethoxymethyl)phenyl]methyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-one;ethane
• PubChem CID: 170592144
• Molecular Formula: C33H43N5O3S
• Molecular Weight: 589.81 g/mol
• Exact Mass: 589.31
• IUPAC Name: 2-butyl-3-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)amino]sulfanylphenyl]-3-(ethoxymethyl)phenyl]methyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-one;ethane
• SMILES: CC.CCCCc1nc2c(c(=O)n1Cc1ccc(-c3ccccc3SNc3noc(C)c3C)c(COCC)c1)CNC2
• InChI: InChI=1S/C31H37N5O3S.C2H6/c1-5-7-12-29-33-27-17-32-16-26(27)31(37)36(29)18-22-13-14-24(23(15-22)19-38-6-2)25-10-8-9-11-28(25)40-35-30-20(3)21(4)39-34-30;1-2/h8-11,13-15,32H,5-7,12,16-19H2,1-4H3,(H,34,35);1-2H3
• InChIKey: BGNRCEOUAVLLON-UHFFFAOYSA-N
• XLogP: 7.19
• TPSA: 94.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.81
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-butyl-3-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)amino]sulfanylphenyl]-3-(ethoxymethyl)phenyl]methyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-one;ethane?

The IUPAC name of 2-butyl-3-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)amino]sulfanylphenyl]-3-(ethoxymethyl)phenyl]methyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-one;ethane (CID 170592144) is 2-butyl-3-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)amino]sulfanylphenyl]-3-(ethoxymethyl)phenyl]methyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-one;ethane.

What is the SMILES notation for 2-butyl-3-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)amino]sulfanylphenyl]-3-(ethoxymethyl)phenyl]methyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-one;ethane?

The canonical SMILES for 2-butyl-3-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)amino]sulfanylphenyl]-3-(ethoxymethyl)phenyl]methyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-one;ethane is CC.CCCCc1nc2c(c(=O)n1Cc1ccc(-c3ccccc3SNc3noc(C)c3C)c(COCC)c1)CNC2.

What is the InChIKey of 2-butyl-3-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)amino]sulfanylphenyl]-3-(ethoxymethyl)phenyl]methyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-one;ethane?

The InChIKey is BGNRCEOUAVLLON-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N5O3S.C2H6/c1-5-7-12-29-33-27-17-32-16-26(27)31(37)36(29)18-22-13-14-24(23(15-22)19-38-6-2)25-10-8-9-11-28(25)40-35-30-20(3)21(4)39-34-30;1-2/h8-11,13-15,32H,5-7,12,16-19H2,1-4H3,(H,34,35);1-2H3.

What are the key properties of 2-butyl-3-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)amino]sulfanylphenyl]-3-(ethoxymethyl)phenyl]methyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-one;ethane?

2-butyl-3-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)amino]sulfanylphenyl]-3-(ethoxymethyl)phenyl]methyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-one;ethane has a molecular weight of 589.81 g/mol, XLogP of 7.19, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-butyl-3-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)amino]sulfanylphenyl]-3-(ethoxymethyl)phenyl]methyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-one;ethane is sourced from PubChem (CID 170592144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).