acetonitrile;1-[4-[2-[(1-ethylazetidin-2-yl)methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one

C33H40FN7O2 — CID 142595285

About acetonitrile;1-[4-[2-[(1-ethylazetidin-2-yl)methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one

acetonitrile;1-[4-[2-[(1-ethylazetidin-2-yl)methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one (PubChem CID 142595285) has the molecular formula C33H40FN7O2 and a molecular weight of 585.73 g/mol. Its IUPAC name is acetonitrile;1-[4-[2-[(1-ethylazetidin-2-yl)methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one.

Molecular Properties

• Compound Name: acetonitrile;1-[4-[2-[(1-ethylazetidin-2-yl)methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one
• PubChem CID: 142595285
• Molecular Formula: C33H40FN7O2
• Molecular Weight: 585.73 g/mol
• Exact Mass: 585.32
• IUPAC Name: acetonitrile;1-[4-[2-[(1-ethylazetidin-2-yl)methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one
• SMILES: C=C(F)C(=O)N1CCN(c2nc(OCC3CCN3CC)nc3c2CCN(c2cccc4cccc(C)c24)C3)CC1.CC#N
• InChI: InChI=1S/C31H37FN6O2.C2H3N/c1-4-35-13-11-24(35)20-40-31-33-26-19-38(27-10-6-9-23-8-5-7-21(2)28(23)27)14-12-25(26)29(34-31)36-15-17-37(18-16-36)30(39)22(3)32;1-2-3/h5-10,24H,3-4,11-20H2,1-2H3;1H3
• InChIKey: TUEQQFPIXKLDBU-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 88.83 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.73
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	0
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 acetonitrile;1-[4-[2-[(1-ethylazetidin-2-yl)methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one?

The IUPAC name of acetonitrile;1-[4-[2-[(1-ethylazetidin-2-yl)methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one (CID 142595285) is acetonitrile;1-[4-[2-[(1-ethylazetidin-2-yl)methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one.

What is the SMILES notation for acetonitrile;1-[4-[2-[(1-ethylazetidin-2-yl)methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one?

The canonical SMILES for acetonitrile;1-[4-[2-[(1-ethylazetidin-2-yl)methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one is C=C(F)C(=O)N1CCN(c2nc(OCC3CCN3CC)nc3c2CCN(c2cccc4cccc(C)c24)C3)CC1.CC#N.

What is the InChIKey of acetonitrile;1-[4-[2-[(1-ethylazetidin-2-yl)methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one?

The InChIKey is TUEQQFPIXKLDBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37FN6O2.C2H3N/c1-4-35-13-11-24(35)20-40-31-33-26-19-38(27-10-6-9-23-8-5-7-21(2)28(23)27)14-12-25(26)29(34-31)36-15-17-37(18-16-36)30(39)22(3)32;1-2-3/h5-10,24H,3-4,11-20H2,1-2H3;1H3.

What are the key properties of acetonitrile;1-[4-[2-[(1-ethylazetidin-2-yl)methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one?

acetonitrile;1-[4-[2-[(1-ethylazetidin-2-yl)methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one has a molecular weight of 585.73 g/mol, XLogP of 4.64, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for acetonitrile;1-[4-[2-[(1-ethylazetidin-2-yl)methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one is sourced from PubChem (CID 142595285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).