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

C29H39ClFN7O3 — CID 156843503

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

acetonitrile;1-[4-[6-[(4-chloro-5-hydroxy-2-methylphenyl)methyl]-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one;1-methylpyrrolidine (PubChem CID 156843503) has the molecular formula C29H39ClFN7O3 and a molecular weight of 588.13 g/mol. Its IUPAC name is acetonitrile;1-[4-[6-[(4-chloro-5-hydroxy-2-methylphenyl)methyl]-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one;1-methylpyrrolidine.

Molecular Properties

• Compound Name: acetonitrile;1-[4-[6-[(4-chloro-5-hydroxy-2-methylphenyl)methyl]-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one;1-methylpyrrolidine
• PubChem CID: 156843503
• Molecular Formula: C29H39ClFN7O3
• Molecular Weight: 588.13 g/mol
• Exact Mass: 587.28
• IUPAC Name: acetonitrile;1-[4-[6-[(4-chloro-5-hydroxy-2-methylphenyl)methyl]-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one;1-methylpyrrolidine
• SMILES: C=C(F)C(=O)N1CCN(c2nc(OC)nc3c2CN(Cc2cc(O)c(Cl)cc2C)C3)CC1.CC#N.CN1CCCC1
• InChI: InChI=1S/C22H25ClFN5O3.C5H11N.C2H3N/c1-13-8-17(23)19(30)9-15(13)10-27-11-16-18(12-27)25-22(32-3)26-20(16)28-4-6-29(7-5-28)21(31)14(2)24;1-6-4-2-3-5-6;1-2-3/h8-9,30H,2,4-7,10-12H2,1,3H3;2-5H2,1H3;1H3
• InChIKey: LUSJNCMXJGFPTA-UHFFFAOYSA-N
• XLogP: 4.04
• 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	588.13
LogP ≤ 5	4.04
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;1-[4-[6-[(4-chloro-5-hydroxy-2-methylphenyl)methyl]-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one;1-methylpyrrolidine?

The IUPAC name of acetonitrile;1-[4-[6-[(4-chloro-5-hydroxy-2-methylphenyl)methyl]-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one;1-methylpyrrolidine (CID 156843503) is acetonitrile;1-[4-[6-[(4-chloro-5-hydroxy-2-methylphenyl)methyl]-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one;1-methylpyrrolidine.

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

The canonical SMILES for acetonitrile;1-[4-[6-[(4-chloro-5-hydroxy-2-methylphenyl)methyl]-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one;1-methylpyrrolidine is C=C(F)C(=O)N1CCN(c2nc(OC)nc3c2CN(Cc2cc(O)c(Cl)cc2C)C3)CC1.CC#N.CN1CCCC1.

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

The InChIKey is LUSJNCMXJGFPTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClFN5O3.C5H11N.C2H3N/c1-13-8-17(23)19(30)9-15(13)10-27-11-16-18(12-27)25-22(32-3)26-20(16)28-4-6-29(7-5-28)21(31)14(2)24;1-6-4-2-3-5-6;1-2-3/h8-9,30H,2,4-7,10-12H2,1,3H3;2-5H2,1H3;1H3.

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

acetonitrile;1-[4-[6-[(4-chloro-5-hydroxy-2-methylphenyl)methyl]-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one;1-methylpyrrolidine has a molecular weight of 588.13 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for acetonitrile;1-[4-[6-[(4-chloro-5-hydroxy-2-methylphenyl)methyl]-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one;1-methylpyrrolidine is sourced from PubChem (CID 156843503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).