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

C27H23ClF2N6O — CID 154644539

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

acetonitrile;1-[4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 154644539) has the molecular formula C27H23ClF2N6O and a molecular weight of 520.97 g/mol. Its IUPAC name is acetonitrile;1-[4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: acetonitrile;1-[4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 154644539
• Molecular Formula: C27H23ClF2N6O
• Molecular Weight: 520.97 g/mol
• Exact Mass: 520.16
• IUPAC Name: acetonitrile;1-[4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCN(c2nc(C)nc3c(F)c(-c4cccc5ccc(F)c(Cl)c45)ncc23)CC1.CC#N
• InChI: InChI=1S/C25H20ClF2N5O.C2H3N/c1-3-19(34)32-9-11-33(12-10-32)25-17-13-29-23(22(28)24(17)30-14(2)31-25)16-6-4-5-15-7-8-18(27)21(26)20(15)16;1-2-3/h3-8,13H,1,9-12H2,2H3;1H3
• InChIKey: UZBQNQNZRXRAMF-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 86.01 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.97
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-methylpyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of acetonitrile;1-[4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 154644539) is acetonitrile;1-[4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one.

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

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

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

The InChIKey is UZBQNQNZRXRAMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClF2N5O.C2H3N/c1-3-19(34)32-9-11-33(12-10-32)25-17-13-29-23(22(28)24(17)30-14(2)31-25)16-6-4-5-15-7-8-18(27)21(26)20(15)16;1-2-3/h3-8,13H,1,9-12H2,2H3;1H3.

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

acetonitrile;1-[4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 520.97 g/mol, XLogP of 5.45, 3 rotatable bonds, 0 hydrogen bond donors, and 6 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-methylpyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 154644539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).