1-[4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(4R)-2-methyl-2-azabicyclo[2.2.1]heptan-3-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one

C32H30ClF3N6O2 — CID 154644589

About 1-[4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(4R)-2-methyl-2-azabicyclo[2.2.1]heptan-3-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one

1-[4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(4R)-2-methyl-2-azabicyclo[2.2.1]heptan-3-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one (PubChem CID 154644589) has the molecular formula C32H30ClF3N6O2 and a molecular weight of 623.08 g/mol. Its IUPAC name is 1-[4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(4R)-2-methyl-2-azabicyclo[2.2.1]heptan-3-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(4R)-2-methyl-2-azabicyclo[2.2.1]heptan-3-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one
• PubChem CID: 154644589
• Molecular Formula: C32H30ClF3N6O2
• Molecular Weight: 623.08 g/mol
• Exact Mass: 622.21
• IUPAC Name: 1-[4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(4R)-2-methyl-2-azabicyclo[2.2.1]heptan-3-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one
• SMILES: C=C(F)C(=O)N1CCN(c2nc(OCC3[C@@H]4CCC(C4)N3C)nc3c(F)c(-c4cccc5ccc(F)c(Cl)c45)ncc23)CC1
• InChI: InChI=1S/C32H30ClF3N6O2/c1-17(34)31(43)42-12-10-41(11-13-42)30-22-15-37-28(21-5-3-4-18-7-9-23(35)26(33)25(18)21)27(36)29(22)38-32(39-30)44-16-24-19-6-8-20(14-19)40(24)2/h3-5,7,9,15,19-20,24H,1,6,8,10-14,16H2,2H3/t19-,20?,24?/m1/s1
• InChIKey: HJQIGKKTWLFRKC-KDARRYODSA-N
• XLogP: 5.77
• TPSA: 74.69 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.08
LogP ≤ 5	5.77
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-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(4R)-2-methyl-2-azabicyclo[2.2.1]heptan-3-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one?

The IUPAC name of 1-[4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(4R)-2-methyl-2-azabicyclo[2.2.1]heptan-3-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one (CID 154644589) is 1-[4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(4R)-2-methyl-2-azabicyclo[2.2.1]heptan-3-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one.

What is the SMILES notation for 1-[4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(4R)-2-methyl-2-azabicyclo[2.2.1]heptan-3-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one?

The canonical SMILES for 1-[4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(4R)-2-methyl-2-azabicyclo[2.2.1]heptan-3-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one is C=C(F)C(=O)N1CCN(c2nc(OCC3[C@@H]4CCC(C4)N3C)nc3c(F)c(-c4cccc5ccc(F)c(Cl)c45)ncc23)CC1.

What is the InChIKey of 1-[4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(4R)-2-methyl-2-azabicyclo[2.2.1]heptan-3-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one?

The InChIKey is HJQIGKKTWLFRKC-KDARRYODSA-N. The full InChI is InChI=1S/C32H30ClF3N6O2/c1-17(34)31(43)42-12-10-41(11-13-42)30-22-15-37-28(21-5-3-4-18-7-9-23(35)26(33)25(18)21)27(36)29(22)38-32(39-30)44-16-24-19-6-8-20(14-19)40(24)2/h3-5,7,9,15,19-20,24H,1,6,8,10-14,16H2,2H3/t19-,20?,24?/m1/s1.

What are the key properties of 1-[4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(4R)-2-methyl-2-azabicyclo[2.2.1]heptan-3-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one?

1-[4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(4R)-2-methyl-2-azabicyclo[2.2.1]heptan-3-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one has a molecular weight of 623.08 g/mol, XLogP of 5.77, 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-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(4R)-2-methyl-2-azabicyclo[2.2.1]heptan-3-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one is sourced from PubChem (CID 154644589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).