acetonitrile;1-[4-[6-[(2Z)-3-chloro-2-[1-(methylamino)ethenylimino]but-3-enyl]-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one;ethane

C27H42ClFN8O2 — CID 156843772

About acetonitrile;1-[4-[6-[(2Z)-3-chloro-2-[1-(methylamino)ethenylimino]but-3-enyl]-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one;ethane

acetonitrile;1-[4-[6-[(2Z)-3-chloro-2-[1-(methylamino)ethenylimino]but-3-enyl]-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one;ethane (PubChem CID 156843772) has the molecular formula C27H42ClFN8O2 and a molecular weight of 565.14 g/mol. Its IUPAC name is acetonitrile;1-[4-[6-[(2Z)-3-chloro-2-[1-(methylamino)ethenylimino]but-3-enyl]-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one;ethane.

Molecular Properties

• Compound Name: acetonitrile;1-[4-[6-[(2Z)-3-chloro-2-[1-(methylamino)ethenylimino]but-3-enyl]-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one;ethane
• PubChem CID: 156843772
• Molecular Formula: C27H42ClFN8O2
• Molecular Weight: 565.14 g/mol
• Exact Mass: 564.31
• IUPAC Name: acetonitrile;1-[4-[6-[(2Z)-3-chloro-2-[1-(methylamino)ethenylimino]but-3-enyl]-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one;ethane
• SMILES: C=C(/N=C(/CN1Cc2nc(OC)nc(N3CCN(C(=O)C(=C)F)CC3)c2C1)C(=C)Cl)NC.CC.CC.CC#N
• InChI: InChI=1S/C21H27ClFN7O2.C2H3N.2C2H6/c1-13(22)17(25-15(3)24-4)11-28-10-16-18(12-28)26-21(32-5)27-19(16)29-6-8-30(9-7-29)20(31)14(2)23;1-2-3;2*1-2/h24H,1-3,6-12H2,4-5H3;1H3;2*1-2H3/b25-17-
• InChIKey: QCTNFZIMZVVJSE-RZIUQWNHSA-N
• XLogP: 4.40
• TPSA: 109.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.14
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetonitrile;1-[4-[6-[(2Z)-3-chloro-2-[1-(methylamino)ethenylimino]but-3-enyl]-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one;ethane?

The IUPAC name of acetonitrile;1-[4-[6-[(2Z)-3-chloro-2-[1-(methylamino)ethenylimino]but-3-enyl]-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one;ethane (CID 156843772) is acetonitrile;1-[4-[6-[(2Z)-3-chloro-2-[1-(methylamino)ethenylimino]but-3-enyl]-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one;ethane.

What is the SMILES notation for acetonitrile;1-[4-[6-[(2Z)-3-chloro-2-[1-(methylamino)ethenylimino]but-3-enyl]-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one;ethane?

The canonical SMILES for acetonitrile;1-[4-[6-[(2Z)-3-chloro-2-[1-(methylamino)ethenylimino]but-3-enyl]-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one;ethane is C=C(/N=C(/CN1Cc2nc(OC)nc(N3CCN(C(=O)C(=C)F)CC3)c2C1)C(=C)Cl)NC.CC.CC.CC#N.

What is the InChIKey of acetonitrile;1-[4-[6-[(2Z)-3-chloro-2-[1-(methylamino)ethenylimino]but-3-enyl]-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one;ethane?

The InChIKey is QCTNFZIMZVVJSE-RZIUQWNHSA-N. The full InChI is InChI=1S/C21H27ClFN7O2.C2H3N.2C2H6/c1-13(22)17(25-15(3)24-4)11-28-10-16-18(12-28)26-21(32-5)27-19(16)29-6-8-30(9-7-29)20(31)14(2)23;1-2-3;2*1-2/h24H,1-3,6-12H2,4-5H3;1H3;2*1-2H3/b25-17-;;;.

What are the key properties of acetonitrile;1-[4-[6-[(2Z)-3-chloro-2-[1-(methylamino)ethenylimino]but-3-enyl]-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one;ethane?

acetonitrile;1-[4-[6-[(2Z)-3-chloro-2-[1-(methylamino)ethenylimino]but-3-enyl]-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one;ethane has a molecular weight of 565.14 g/mol, XLogP of 4.40, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for acetonitrile;1-[4-[6-[(2Z)-3-chloro-2-[1-(methylamino)ethenylimino]but-3-enyl]-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one;ethane is sourced from PubChem (CID 156843772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).