2-fluoro-1-[4-[8-fluoro-7-[3-methanimidoyl-2-(methylamino)phenyl]-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one

C23H23F2N7O2 — CID 154644456

About 2-fluoro-1-[4-[8-fluoro-7-[3-methanimidoyl-2-(methylamino)phenyl]-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one

2-fluoro-1-[4-[8-fluoro-7-[3-methanimidoyl-2-(methylamino)phenyl]-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 154644456) has the molecular formula C23H23F2N7O2 and a molecular weight of 467.48 g/mol. Its IUPAC name is 2-fluoro-1-[4-[8-fluoro-7-[3-methanimidoyl-2-(methylamino)phenyl]-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 2-fluoro-1-[4-[8-fluoro-7-[3-methanimidoyl-2-(methylamino)phenyl]-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 154644456
• Molecular Formula: C23H23F2N7O2
• Molecular Weight: 467.48 g/mol
• Exact Mass: 467.19
• IUPAC Name: 2-fluoro-1-[4-[8-fluoro-7-[3-methanimidoyl-2-(methylamino)phenyl]-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
• SMILES: [H]/N=C/c1cccc(-c2ncc3c(N4CCN(C(=O)C(=C)F)CC4)nc(OC)nc3c2F)c1NC
• InChI: InChI=1S/C23H23F2N7O2/c1-13(24)22(33)32-9-7-31(8-10-32)21-16-12-28-19(17(25)20(16)29-23(30-21)34-3)15-6-4-5-14(11-26)18(15)27-2/h4-6,11-12,26-27H,1,7-10H2,2-3H3/b26-11+
• InChIKey: CGORXPKJVOPRRE-KBKYJPHKSA-N
• XLogP: 3.01
• TPSA: 107.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.48
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1-[4-[8-fluoro-7-[3-methanimidoyl-2-(methylamino)phenyl]-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 2-fluoro-1-[4-[8-fluoro-7-[3-methanimidoyl-2-(methylamino)phenyl]-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 154644456) is 2-fluoro-1-[4-[8-fluoro-7-[3-methanimidoyl-2-(methylamino)phenyl]-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 2-fluoro-1-[4-[8-fluoro-7-[3-methanimidoyl-2-(methylamino)phenyl]-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 2-fluoro-1-[4-[8-fluoro-7-[3-methanimidoyl-2-(methylamino)phenyl]-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is [H]/N=C/c1cccc(-c2ncc3c(N4CCN(C(=O)C(=C)F)CC4)nc(OC)nc3c2F)c1NC.

What is the InChIKey of 2-fluoro-1-[4-[8-fluoro-7-[3-methanimidoyl-2-(methylamino)phenyl]-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The InChIKey is CGORXPKJVOPRRE-KBKYJPHKSA-N. The full InChI is InChI=1S/C23H23F2N7O2/c1-13(24)22(33)32-9-7-31(8-10-32)21-16-12-28-19(17(25)20(16)29-23(30-21)34-3)15-6-4-5-14(11-26)18(15)27-2/h4-6,11-12,26-27H,1,7-10H2,2-3H3/b26-11+.

What are the key properties of 2-fluoro-1-[4-[8-fluoro-7-[3-methanimidoyl-2-(methylamino)phenyl]-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?

2-fluoro-1-[4-[8-fluoro-7-[3-methanimidoyl-2-(methylamino)phenyl]-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 467.48 g/mol, XLogP of 3.01, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-1-[4-[8-fluoro-7-[3-methanimidoyl-2-(methylamino)phenyl]-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 154644456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).