acetonitrile;1-[4-[6-[(6-amino-3-propan-2-yl-2-pyridinyl)methyl]-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one;ethane;1-methylpyrrolidine

C32H50FN9O2 — CID 156843679

About acetonitrile;1-[4-[6-[(6-amino-3-propan-2-yl-2-pyridinyl)methyl]-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one;ethane;1-methylpyrrolidine

acetonitrile;1-[4-[6-[(6-amino-3-propan-2-yl-2-pyridinyl)methyl]-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one;ethane;1-methylpyrrolidine (PubChem CID 156843679) has the molecular formula C32H50FN9O2 and a molecular weight of 611.81 g/mol. Its IUPAC name is acetonitrile;1-[4-[6-[(6-amino-3-propan-2-yl-2-pyridinyl)methyl]-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one;ethane;1-methylpyrrolidine.

Molecular Properties

• Compound Name: acetonitrile;1-[4-[6-[(6-amino-3-propan-2-yl-2-pyridinyl)methyl]-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one;ethane;1-methylpyrrolidine
• PubChem CID: 156843679
• Molecular Formula: C32H50FN9O2
• Molecular Weight: 611.81 g/mol
• Exact Mass: 611.41
• IUPAC Name: acetonitrile;1-[4-[6-[(6-amino-3-propan-2-yl-2-pyridinyl)methyl]-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one;ethane;1-methylpyrrolidine
• SMILES: C=C(F)C(=O)N1CCN(c2nc(OC)nc3c2CN(Cc2nc(N)ccc2C(C)C)C3)CC1.CC.CC#N.CN1CCCC1
• InChI: InChI=1S/C23H30FN7O2.C5H11N.C2H3N.C2H6/c1-14(2)16-5-6-20(25)26-18(16)12-29-11-17-19(13-29)27-23(33-4)28-21(17)30-7-9-31(10-8-30)22(32)15(3)24;1-6-4-2-3-5-6;1-2-3;1-2/h5-6,14H,3,7-13H2,1-2,4H3,(H2,25,26);2-5H2,1H3;1H3;1-2H3
• InChIKey: AIDKYEGIXHMEEA-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 127.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.81
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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-[(6-amino-3-propan-2-yl-2-pyridinyl)methyl]-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one;ethane;1-methylpyrrolidine?

The IUPAC name of acetonitrile;1-[4-[6-[(6-amino-3-propan-2-yl-2-pyridinyl)methyl]-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one;ethane;1-methylpyrrolidine (CID 156843679) is acetonitrile;1-[4-[6-[(6-amino-3-propan-2-yl-2-pyridinyl)methyl]-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one;ethane;1-methylpyrrolidine.

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

The canonical SMILES for acetonitrile;1-[4-[6-[(6-amino-3-propan-2-yl-2-pyridinyl)methyl]-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one;ethane;1-methylpyrrolidine is C=C(F)C(=O)N1CCN(c2nc(OC)nc3c2CN(Cc2nc(N)ccc2C(C)C)C3)CC1.CC.CC#N.CN1CCCC1.

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

The InChIKey is AIDKYEGIXHMEEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FN7O2.C5H11N.C2H3N.C2H6/c1-14(2)16-5-6-20(25)26-18(16)12-29-11-17-19(13-29)27-23(33-4)28-21(17)30-7-9-31(10-8-30)22(32)15(3)24;1-6-4-2-3-5-6;1-2-3;1-2/h5-6,14H,3,7-13H2,1-2,4H3,(H2,25,26);2-5H2,1H3;1H3;1-2H3.

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

acetonitrile;1-[4-[6-[(6-amino-3-propan-2-yl-2-pyridinyl)methyl]-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one;ethane;1-methylpyrrolidine has a molecular weight of 611.81 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for acetonitrile;1-[4-[6-[(6-amino-3-propan-2-yl-2-pyridinyl)methyl]-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one;ethane;1-methylpyrrolidine is sourced from PubChem (CID 156843679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).