1-[4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-2-fluoroprop-2-en-1-one;1-methylpyrrolidine

C31H33ClF2N6O2 — CID 154643817

About 1-[4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-2-fluoroprop-2-en-1-one;1-methylpyrrolidine

1-[4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-2-fluoroprop-2-en-1-one;1-methylpyrrolidine (PubChem CID 154643817) has the molecular formula C31H33ClF2N6O2 and a molecular weight of 595.09 g/mol. Its IUPAC name is 1-[4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-2-fluoroprop-2-en-1-one;1-methylpyrrolidine.

Molecular Properties

• Compound Name: 1-[4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-2-fluoroprop-2-en-1-one;1-methylpyrrolidine
• PubChem CID: 154643817
• Molecular Formula: C31H33ClF2N6O2
• Molecular Weight: 595.09 g/mol
• Exact Mass: 594.23
• IUPAC Name: 1-[4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-2-fluoroprop-2-en-1-one;1-methylpyrrolidine
• SMILES: C=C(F)C(=O)N1CCN(c2nc(OC)nc3c(F)c(-c4cccc5cccc(Cl)c45)ncc23)C(C)C1.CN1CCCC1
• InChI: InChI=1S/C26H22ClF2N5O2.C5H11N/c1-14-13-33(25(35)15(2)28)10-11-34(14)24-18-12-30-22(21(29)23(18)31-26(32-24)36-3)17-8-4-6-16-7-5-9-19(27)20(16)17;1-6-4-2-3-5-6/h4-9,12,14H,2,10-11,13H2,1,3H3;2-5H2,1H3
• InChIKey: AEPZXEDEQIDNSM-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 74.69 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.09
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-2-fluoroprop-2-en-1-one;1-methylpyrrolidine?

The IUPAC name of 1-[4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-2-fluoroprop-2-en-1-one;1-methylpyrrolidine (CID 154643817) is 1-[4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-2-fluoroprop-2-en-1-one;1-methylpyrrolidine.

What is the SMILES notation for 1-[4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-2-fluoroprop-2-en-1-one;1-methylpyrrolidine?

The canonical SMILES for 1-[4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-2-fluoroprop-2-en-1-one;1-methylpyrrolidine is C=C(F)C(=O)N1CCN(c2nc(OC)nc3c(F)c(-c4cccc5cccc(Cl)c45)ncc23)C(C)C1.CN1CCCC1.

What is the InChIKey of 1-[4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-2-fluoroprop-2-en-1-one;1-methylpyrrolidine?

The InChIKey is AEPZXEDEQIDNSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClF2N5O2.C5H11N/c1-14-13-33(25(35)15(2)28)10-11-34(14)24-18-12-30-22(21(29)23(18)31-26(32-24)36-3)17-8-4-6-16-7-5-9-19(27)20(16)17;1-6-4-2-3-5-6/h4-9,12,14H,2,10-11,13H2,1,3H3;2-5H2,1H3.

What are the key properties of 1-[4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-2-fluoroprop-2-en-1-one;1-methylpyrrolidine?

1-[4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-2-fluoroprop-2-en-1-one;1-methylpyrrolidine has a molecular weight of 595.09 g/mol, XLogP of 5.88, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-2-fluoroprop-2-en-1-one;1-methylpyrrolidine is sourced from PubChem (CID 154643817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).