ethane;1-[4-[6-[(3-hydroxy-2,6-dimethylphenyl)methyl]-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;1-methylpyrrolidine

C33H54N6O3 — CID 156843565

About ethane;1-[4-[6-[(3-hydroxy-2,6-dimethylphenyl)methyl]-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;1-methylpyrrolidine

ethane;1-[4-[6-[(3-hydroxy-2,6-dimethylphenyl)methyl]-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;1-methylpyrrolidine (PubChem CID 156843565) has the molecular formula C33H54N6O3 and a molecular weight of 582.83 g/mol. Its IUPAC name is ethane;1-[4-[6-[(3-hydroxy-2,6-dimethylphenyl)methyl]-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;1-methylpyrrolidine.

Molecular Properties

• Compound Name: ethane;1-[4-[6-[(3-hydroxy-2,6-dimethylphenyl)methyl]-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;1-methylpyrrolidine
• PubChem CID: 156843565
• Molecular Formula: C33H54N6O3
• Molecular Weight: 582.83 g/mol
• Exact Mass: 582.43
• IUPAC Name: ethane;1-[4-[6-[(3-hydroxy-2,6-dimethylphenyl)methyl]-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;1-methylpyrrolidine
• SMILES: C=CC(=O)N1CCN(c2nc(OC)nc3c2CN(Cc2c(C)ccc(O)c2C)C3)C(C)C1.CC.CC.CN1CCCC1
• InChI: InChI=1S/C24H31N5O3.C5H11N.2C2H6/c1-6-22(31)28-9-10-29(16(3)11-28)23-19-13-27(14-20(19)25-24(26-23)32-5)12-18-15(2)7-8-21(30)17(18)4;1-6-4-2-3-5-6;2*1-2/h6-8,16,30H,1,9-14H2,2-5H3;2-5H2,1H3;2*1-2H3
• InChIKey: RCXXRSKELYPEGK-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 85.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.83
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethane;1-[4-[6-[(3-hydroxy-2,6-dimethylphenyl)methyl]-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;1-methylpyrrolidine?

The IUPAC name of ethane;1-[4-[6-[(3-hydroxy-2,6-dimethylphenyl)methyl]-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;1-methylpyrrolidine (CID 156843565) is ethane;1-[4-[6-[(3-hydroxy-2,6-dimethylphenyl)methyl]-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;1-methylpyrrolidine.

What is the SMILES notation for ethane;1-[4-[6-[(3-hydroxy-2,6-dimethylphenyl)methyl]-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;1-methylpyrrolidine?

The canonical SMILES for ethane;1-[4-[6-[(3-hydroxy-2,6-dimethylphenyl)methyl]-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;1-methylpyrrolidine is C=CC(=O)N1CCN(c2nc(OC)nc3c2CN(Cc2c(C)ccc(O)c2C)C3)C(C)C1.CC.CC.CN1CCCC1.

What is the InChIKey of ethane;1-[4-[6-[(3-hydroxy-2,6-dimethylphenyl)methyl]-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;1-methylpyrrolidine?

The InChIKey is RCXXRSKELYPEGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O3.C5H11N.2C2H6/c1-6-22(31)28-9-10-29(16(3)11-28)23-19-13-27(14-20(19)25-24(26-23)32-5)12-18-15(2)7-8-21(30)17(18)4;1-6-4-2-3-5-6;2*1-2/h6-8,16,30H,1,9-14H2,2-5H3;2-5H2,1H3;2*1-2H3.

What are the key properties of ethane;1-[4-[6-[(3-hydroxy-2,6-dimethylphenyl)methyl]-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;1-methylpyrrolidine?

ethane;1-[4-[6-[(3-hydroxy-2,6-dimethylphenyl)methyl]-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;1-methylpyrrolidine has a molecular weight of 582.83 g/mol, XLogP of 5.31, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;1-[4-[6-[(3-hydroxy-2,6-dimethylphenyl)methyl]-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;1-methylpyrrolidine is sourced from PubChem (CID 156843565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).