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

C31H47N7O3 — CID 156843442

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

acetonitrile;ethane;1-[4-[6-[(5-hydroxy-2-methylphenyl)methyl]-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-methylpyrrolidine (PubChem CID 156843442) has the molecular formula C31H47N7O3 and a molecular weight of 565.76 g/mol. Its IUPAC name is acetonitrile;ethane;1-[4-[6-[(5-hydroxy-2-methylphenyl)methyl]-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-methylpyrrolidine.

Molecular Properties

• Compound Name: acetonitrile;ethane;1-[4-[6-[(5-hydroxy-2-methylphenyl)methyl]-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-methylpyrrolidine
• PubChem CID: 156843442
• Molecular Formula: C31H47N7O3
• Molecular Weight: 565.76 g/mol
• Exact Mass: 565.37
• IUPAC Name: acetonitrile;ethane;1-[4-[6-[(5-hydroxy-2-methylphenyl)methyl]-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-methylpyrrolidine
• SMILES: C=CC(=O)N1CCN(c2nc(OC)nc3c2CN(Cc2cc(O)ccc2C)C3)CC1.CC.CC#N.CN1CCCC1
• InChI: InChI=1S/C22H27N5O3.C5H11N.C2H3N.C2H6/c1-4-20(29)26-7-9-27(10-8-26)21-18-13-25(14-19(18)23-22(24-21)30-3)12-16-11-17(28)6-5-15(16)2;1-6-4-2-3-5-6;1-2-3;1-2/h4-6,11,28H,1,7-10,12-14H2,2-3H3;2-5H2,1H3;1H3;1-2H3
• InChIKey: XRDKFRZOULSTRP-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 109.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.76
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of acetonitrile;ethane;1-[4-[6-[(5-hydroxy-2-methylphenyl)methyl]-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-methylpyrrolidine (CID 156843442) is acetonitrile;ethane;1-[4-[6-[(5-hydroxy-2-methylphenyl)methyl]-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-methylpyrrolidine.

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

The canonical SMILES for acetonitrile;ethane;1-[4-[6-[(5-hydroxy-2-methylphenyl)methyl]-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-methylpyrrolidine is C=CC(=O)N1CCN(c2nc(OC)nc3c2CN(Cc2cc(O)ccc2C)C3)CC1.CC.CC#N.CN1CCCC1.

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

The InChIKey is XRDKFRZOULSTRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O3.C5H11N.C2H3N.C2H6/c1-4-20(29)26-7-9-27(10-8-26)21-18-13-25(14-19(18)23-22(24-21)30-3)12-16-11-17(28)6-5-15(16)2;1-6-4-2-3-5-6;1-2-3;1-2/h4-6,11,28H,1,7-10,12-14H2,2-3H3;2-5H2,1H3;1H3;1-2H3.

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

acetonitrile;ethane;1-[4-[6-[(5-hydroxy-2-methylphenyl)methyl]-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-methylpyrrolidine has a molecular weight of 565.76 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for acetonitrile;ethane;1-[4-[6-[(5-hydroxy-2-methylphenyl)methyl]-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-methylpyrrolidine is sourced from PubChem (CID 156843442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).