7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-piperazin-1-ylpyrido[4,3-d]pyrimidine

C27H28ClFN6O — CID 155233433

About 7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-piperazin-1-ylpyrido[4,3-d]pyrimidine

7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-piperazin-1-ylpyrido[4,3-d]pyrimidine (PubChem CID 155233433) has the molecular formula C27H28ClFN6O and a molecular weight of 507.01 g/mol. Its IUPAC name is 7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-piperazin-1-ylpyrido[4,3-d]pyrimidine.

Molecular Properties

• Compound Name: 7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-piperazin-1-ylpyrido[4,3-d]pyrimidine
• PubChem CID: 155233433
• Molecular Formula: C27H28ClFN6O
• Molecular Weight: 507.01 g/mol
• Exact Mass: 506.20
• IUPAC Name: 7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-piperazin-1-ylpyrido[4,3-d]pyrimidine
• SMILES: CN1CCC[C@H]1COc1nc(N2CCNCC2)c2cnc(-c3cccc4cccc(Cl)c34)c(F)c2n1
• InChI: InChI=1S/C27H28ClFN6O/c1-34-12-4-7-18(34)16-36-27-32-25-20(26(33-27)35-13-10-30-11-14-35)15-31-24(23(25)29)19-8-2-5-17-6-3-9-21(28)22(17)19/h2-3,5-6,8-9,15,18,30H,4,7,10-14,16H2,1H3/t18-/m0/s1
• InChIKey: WKMGAJNNGSJEEA-SFHVURJKSA-N
• XLogP: 4.52
• TPSA: 66.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.01
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-piperazin-1-ylpyrido[4,3-d]pyrimidine?

The IUPAC name of 7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-piperazin-1-ylpyrido[4,3-d]pyrimidine (CID 155233433) is 7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-piperazin-1-ylpyrido[4,3-d]pyrimidine.

What is the SMILES notation for 7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-piperazin-1-ylpyrido[4,3-d]pyrimidine?

The canonical SMILES for 7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-piperazin-1-ylpyrido[4,3-d]pyrimidine is CN1CCC[C@H]1COc1nc(N2CCNCC2)c2cnc(-c3cccc4cccc(Cl)c34)c(F)c2n1.

What is the InChIKey of 7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-piperazin-1-ylpyrido[4,3-d]pyrimidine?

The InChIKey is WKMGAJNNGSJEEA-SFHVURJKSA-N. The full InChI is InChI=1S/C27H28ClFN6O/c1-34-12-4-7-18(34)16-36-27-32-25-20(26(33-27)35-13-10-30-11-14-35)15-31-24(23(25)29)19-8-2-5-17-6-3-9-21(28)22(17)19/h2-3,5-6,8-9,15,18,30H,4,7,10-14,16H2,1H3/t18-/m0/s1.

What are the key properties of 7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-piperazin-1-ylpyrido[4,3-d]pyrimidine?

7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-piperazin-1-ylpyrido[4,3-d]pyrimidine has a molecular weight of 507.01 g/mol, XLogP of 4.52, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-piperazin-1-ylpyrido[4,3-d]pyrimidine is sourced from PubChem (CID 155233433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).