2-[(2S)-4-[7-(5-chloroisoquinolin-4-yl)-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile

C28H26ClF3N8O — CID 155211319

About 2-[(2S)-4-[7-(5-chloroisoquinolin-4-yl)-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile

2-[(2S)-4-[7-(5-chloroisoquinolin-4-yl)-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile (PubChem CID 155211319) has the molecular formula C28H26ClF3N8O and a molecular weight of 583.02 g/mol. Its IUPAC name is 2-[(2S)-4-[7-(5-chloroisoquinolin-4-yl)-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-4-[7-(5-chloroisoquinolin-4-yl)-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
• PubChem CID: 155211319
• Molecular Formula: C28H26ClF3N8O
• Molecular Weight: 583.02 g/mol
• Exact Mass: 582.19
• IUPAC Name: 2-[(2S)-4-[7-(5-chloroisoquinolin-4-yl)-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
• SMILES: CN1CC(F)(F)C[C@H]1COc1nc(N2CCN[C@@H](CC#N)C2)c2cnc(-c3cncc4cccc(Cl)c34)c(F)c2n1
• InChI: InChI=1S/C28H26ClF3N8O/c1-39-15-28(31,32)9-18(39)14-41-27-37-25-20(26(38-27)40-8-7-35-17(13-40)5-6-33)12-36-24(23(25)30)19-11-34-10-16-3-2-4-21(29)22(16)19/h2-4,10-12,17-18,35H,5,7-9,13-15H2,1H3/t17-,18-/m0/s1
• InChIKey: JJUZSLPXXAUJIS-ROUUACIJSA-N
• XLogP: 4.44
• TPSA: 103.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.02
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-[7-(5-chloroisoquinolin-4-yl)-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S)-4-[7-(5-chloroisoquinolin-4-yl)-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile (CID 155211319) is 2-[(2S)-4-[7-(5-chloroisoquinolin-4-yl)-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[(2S)-4-[7-(5-chloroisoquinolin-4-yl)-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[(2S)-4-[7-(5-chloroisoquinolin-4-yl)-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile is CN1CC(F)(F)C[C@H]1COc1nc(N2CCN[C@@H](CC#N)C2)c2cnc(-c3cncc4cccc(Cl)c34)c(F)c2n1.

What is the InChIKey of 2-[(2S)-4-[7-(5-chloroisoquinolin-4-yl)-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile?

The InChIKey is JJUZSLPXXAUJIS-ROUUACIJSA-N. The full InChI is InChI=1S/C28H26ClF3N8O/c1-39-15-28(31,32)9-18(39)14-41-27-37-25-20(26(38-27)40-8-7-35-17(13-40)5-6-33)12-36-24(23(25)30)19-11-34-10-16-3-2-4-21(29)22(16)19/h2-4,10-12,17-18,35H,5,7-9,13-15H2,1H3/t17-,18-/m0/s1.

What are the key properties of 2-[(2S)-4-[7-(5-chloroisoquinolin-4-yl)-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile?

2-[(2S)-4-[7-(5-chloroisoquinolin-4-yl)-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile has a molecular weight of 583.02 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[7-(5-chloroisoquinolin-4-yl)-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile is sourced from PubChem (CID 155211319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).