acetonitrile;1-[4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one;1-methylpyrrolidine

C32H33ClF3N7O2 — CID 154644256

About acetonitrile;1-[4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one;1-methylpyrrolidine

acetonitrile;1-[4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one;1-methylpyrrolidine (PubChem CID 154644256) has the molecular formula C32H33ClF3N7O2 and a molecular weight of 640.11 g/mol. Its IUPAC name is acetonitrile;1-[4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one;1-methylpyrrolidine.

Molecular Properties

• Compound Name: acetonitrile;1-[4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one;1-methylpyrrolidine
• PubChem CID: 154644256
• Molecular Formula: C32H33ClF3N7O2
• Molecular Weight: 640.11 g/mol
• Exact Mass: 639.23
• IUPAC Name: acetonitrile;1-[4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one;1-methylpyrrolidine
• SMILES: C=C(F)C(=O)N1CCN(c2nc(OC)nc3c(F)c(-c4cccc5ccc(F)c(Cl)c45)ncc23)CC1.CC#N.CN1CCCC1
• InChI: InChI=1S/C25H19ClF3N5O2.C5H11N.C2H3N/c1-13(27)24(35)34-10-8-33(9-11-34)23-16-12-30-21(20(29)22(16)31-25(32-23)36-2)15-5-3-4-14-6-7-17(28)19(26)18(14)15;1-6-4-2-3-5-6;1-2-3/h3-7,12H,1,8-11H2,2H3;2-5H2,1H3;1H3
• InChIKey: GPALYLUITNBLCL-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 98.48 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.11
LogP ≤ 5	6.16
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-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one;1-methylpyrrolidine?

The IUPAC name of acetonitrile;1-[4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one;1-methylpyrrolidine (CID 154644256) is acetonitrile;1-[4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one;1-methylpyrrolidine.

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

The canonical SMILES for acetonitrile;1-[4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one;1-methylpyrrolidine is C=C(F)C(=O)N1CCN(c2nc(OC)nc3c(F)c(-c4cccc5ccc(F)c(Cl)c45)ncc23)CC1.CC#N.CN1CCCC1.

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

The InChIKey is GPALYLUITNBLCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClF3N5O2.C5H11N.C2H3N/c1-13(27)24(35)34-10-8-33(9-11-34)23-16-12-30-21(20(29)22(16)31-25(32-23)36-2)15-5-3-4-14-6-7-17(28)19(26)18(14)15;1-6-4-2-3-5-6;1-2-3/h3-7,12H,1,8-11H2,2H3;2-5H2,1H3;1H3.

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

acetonitrile;1-[4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one;1-methylpyrrolidine has a molecular weight of 640.11 g/mol, XLogP of 6.16, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for acetonitrile;1-[4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one;1-methylpyrrolidine is sourced from PubChem (CID 154644256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).