1-[4-[7-(8-chloronaphthalen-1-yl)-8-(difluoromethoxy)-2-methoxypyrido[3,2-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one

C26H21ClF3N5O3 — CID 170576509

About 1-[4-[7-(8-chloronaphthalen-1-yl)-8-(difluoromethoxy)-2-methoxypyrido[3,2-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one

1-[4-[7-(8-chloronaphthalen-1-yl)-8-(difluoromethoxy)-2-methoxypyrido[3,2-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one (PubChem CID 170576509) has the molecular formula C26H21ClF3N5O3 and a molecular weight of 543.93 g/mol. Its IUPAC name is 1-[4-[7-(8-chloronaphthalen-1-yl)-8-(difluoromethoxy)-2-methoxypyrido[3,2-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[7-(8-chloronaphthalen-1-yl)-8-(difluoromethoxy)-2-methoxypyrido[3,2-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one
• PubChem CID: 170576509
• Molecular Formula: C26H21ClF3N5O3
• Molecular Weight: 543.93 g/mol
• Exact Mass: 543.13
• IUPAC Name: 1-[4-[7-(8-chloronaphthalen-1-yl)-8-(difluoromethoxy)-2-methoxypyrido[3,2-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one
• SMILES: C=C(F)C(=O)N1CCN(c2nc(OC)nc3c(OC(F)F)c(-c4cccc5cccc(Cl)c45)cnc23)CC1
• InChI: InChI=1S/C26H21ClF3N5O3/c1-14(28)24(36)35-11-9-34(10-12-35)23-21-20(32-26(33-23)37-2)22(38-25(29)30)17(13-31-21)16-7-3-5-15-6-4-8-18(27)19(15)16/h3-8,13,25H,1,9-12H2,2H3
• InChIKey: ZXONGBKDAFACQN-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 80.68 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.93
LogP ≤ 5	5.24
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-(difluoromethoxy)-2-methoxypyrido[3,2-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one?

The IUPAC name of 1-[4-[7-(8-chloronaphthalen-1-yl)-8-(difluoromethoxy)-2-methoxypyrido[3,2-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one (CID 170576509) is 1-[4-[7-(8-chloronaphthalen-1-yl)-8-(difluoromethoxy)-2-methoxypyrido[3,2-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one.

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

The canonical SMILES for 1-[4-[7-(8-chloronaphthalen-1-yl)-8-(difluoromethoxy)-2-methoxypyrido[3,2-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one is C=C(F)C(=O)N1CCN(c2nc(OC)nc3c(OC(F)F)c(-c4cccc5cccc(Cl)c45)cnc23)CC1.

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

The InChIKey is ZXONGBKDAFACQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClF3N5O3/c1-14(28)24(36)35-11-9-34(10-12-35)23-21-20(32-26(33-23)37-2)22(38-25(29)30)17(13-31-21)16-7-3-5-15-6-4-8-18(27)19(15)16/h3-8,13,25H,1,9-12H2,2H3.

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

1-[4-[7-(8-chloronaphthalen-1-yl)-8-(difluoromethoxy)-2-methoxypyrido[3,2-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one has a molecular weight of 543.93 g/mol, XLogP of 5.24, 6 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-(difluoromethoxy)-2-methoxypyrido[3,2-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one is sourced from PubChem (CID 170576509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).