acetonitrile;2-fluoro-1-[4-[2-methoxy-7-(8-methyl-5,6-dihydronaphthalen-1-yl)pyrido[3,2-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-methylpyrrolidine

C33H40FN7O2 — CID 165119352

About acetonitrile;2-fluoro-1-[4-[2-methoxy-7-(8-methyl-5,6-dihydronaphthalen-1-yl)pyrido[3,2-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-methylpyrrolidine

acetonitrile;2-fluoro-1-[4-[2-methoxy-7-(8-methyl-5,6-dihydronaphthalen-1-yl)pyrido[3,2-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-methylpyrrolidine (PubChem CID 165119352) has the molecular formula C33H40FN7O2 and a molecular weight of 585.73 g/mol. Its IUPAC name is acetonitrile;2-fluoro-1-[4-[2-methoxy-7-(8-methyl-5,6-dihydronaphthalen-1-yl)pyrido[3,2-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-methylpyrrolidine.

Molecular Properties

• Compound Name: acetonitrile;2-fluoro-1-[4-[2-methoxy-7-(8-methyl-5,6-dihydronaphthalen-1-yl)pyrido[3,2-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-methylpyrrolidine
• PubChem CID: 165119352
• Molecular Formula: C33H40FN7O2
• Molecular Weight: 585.73 g/mol
• Exact Mass: 585.32
• IUPAC Name: acetonitrile;2-fluoro-1-[4-[2-methoxy-7-(8-methyl-5,6-dihydronaphthalen-1-yl)pyrido[3,2-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-methylpyrrolidine
• SMILES: C=C(F)C(=O)N1CCN(c2nc(OC)nc3cc(-c4cccc5c4C(C)=CCC5)cnc23)CC1.CC#N.CN1CCCC1
• InChI: InChI=1S/C26H26FN5O2.C5H11N.C2H3N/c1-16-6-4-7-18-8-5-9-20(22(16)18)19-14-21-23(28-15-19)24(30-26(29-21)34-3)31-10-12-32(13-11-31)25(33)17(2)27;1-6-4-2-3-5-6;1-2-3/h5-6,8-9,14-15H,2,4,7,10-13H2,1,3H3;2-5H2,1H3;1H3
• InChIKey: VOXOMJAIKMMLLS-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 98.48 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.73
LogP ≤ 5	5.42
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;2-fluoro-1-[4-[2-methoxy-7-(8-methyl-5,6-dihydronaphthalen-1-yl)pyrido[3,2-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-methylpyrrolidine?

The IUPAC name of acetonitrile;2-fluoro-1-[4-[2-methoxy-7-(8-methyl-5,6-dihydronaphthalen-1-yl)pyrido[3,2-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-methylpyrrolidine (CID 165119352) is acetonitrile;2-fluoro-1-[4-[2-methoxy-7-(8-methyl-5,6-dihydronaphthalen-1-yl)pyrido[3,2-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-methylpyrrolidine.

What is the SMILES notation for acetonitrile;2-fluoro-1-[4-[2-methoxy-7-(8-methyl-5,6-dihydronaphthalen-1-yl)pyrido[3,2-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-methylpyrrolidine?

The canonical SMILES for acetonitrile;2-fluoro-1-[4-[2-methoxy-7-(8-methyl-5,6-dihydronaphthalen-1-yl)pyrido[3,2-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-methylpyrrolidine is C=C(F)C(=O)N1CCN(c2nc(OC)nc3cc(-c4cccc5c4C(C)=CCC5)cnc23)CC1.CC#N.CN1CCCC1.

What is the InChIKey of acetonitrile;2-fluoro-1-[4-[2-methoxy-7-(8-methyl-5,6-dihydronaphthalen-1-yl)pyrido[3,2-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-methylpyrrolidine?

The InChIKey is VOXOMJAIKMMLLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN5O2.C5H11N.C2H3N/c1-16-6-4-7-18-8-5-9-20(22(16)18)19-14-21-23(28-15-19)24(30-26(29-21)34-3)31-10-12-32(13-11-31)25(33)17(2)27;1-6-4-2-3-5-6;1-2-3/h5-6,8-9,14-15H,2,4,7,10-13H2,1,3H3;2-5H2,1H3;1H3.

What are the key properties of acetonitrile;2-fluoro-1-[4-[2-methoxy-7-(8-methyl-5,6-dihydronaphthalen-1-yl)pyrido[3,2-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-methylpyrrolidine?

acetonitrile;2-fluoro-1-[4-[2-methoxy-7-(8-methyl-5,6-dihydronaphthalen-1-yl)pyrido[3,2-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-methylpyrrolidine has a molecular weight of 585.73 g/mol, XLogP of 5.42, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for acetonitrile;2-fluoro-1-[4-[2-methoxy-7-(8-methyl-5,6-dihydronaphthalen-1-yl)pyrido[3,2-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-methylpyrrolidine is sourced from PubChem (CID 165119352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).