2-[(2S)-4-[4-(2,6-difluorophenyl)-7-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]furo[2,3-f]quinazolin-9-yl]piperazin-2-yl]acetonitrile

C28H28F2N6O2 — CID 171582290

About 2-[(2S)-4-[4-(2,6-difluorophenyl)-7-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]furo[2,3-f]quinazolin-9-yl]piperazin-2-yl]acetonitrile

2-[(2S)-4-[4-(2,6-difluorophenyl)-7-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]furo[2,3-f]quinazolin-9-yl]piperazin-2-yl]acetonitrile (PubChem CID 171582290) has the molecular formula C28H28F2N6O2 and a molecular weight of 518.57 g/mol. Its IUPAC name is 2-[(2S)-4-[4-(2,6-difluorophenyl)-7-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]furo[2,3-f]quinazolin-9-yl]piperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-4-[4-(2,6-difluorophenyl)-7-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]furo[2,3-f]quinazolin-9-yl]piperazin-2-yl]acetonitrile
• PubChem CID: 171582290
• Molecular Formula: C28H28F2N6O2
• Molecular Weight: 518.57 g/mol
• Exact Mass: 518.22
• IUPAC Name: 2-[(2S)-4-[4-(2,6-difluorophenyl)-7-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]furo[2,3-f]quinazolin-9-yl]piperazin-2-yl]acetonitrile
• SMILES: CN1CCC[C@H]1COc1nc(N2CCN[C@@H](CC#N)C2)c2c(cc(-c3c(F)cccc3F)c3ccoc32)n1
• InChI: InChI=1S/C28H28F2N6O2/c1-35-11-3-4-18(35)16-38-28-33-23-14-20(24-21(29)5-2-6-22(24)30)19-8-13-37-26(19)25(23)27(34-28)36-12-10-32-17(15-36)7-9-31/h2,5-6,8,13-14,17-18,32H,3-4,7,10-12,15-16H2,1H3/t17-,18-/m0/s1
• InChIKey: SPWFLFLIJBKFLV-ROUUACIJSA-N
• XLogP: 4.49
• TPSA: 90.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.57
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-[4-(2,6-difluorophenyl)-7-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]furo[2,3-f]quinazolin-9-yl]piperazin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S)-4-[4-(2,6-difluorophenyl)-7-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]furo[2,3-f]quinazolin-9-yl]piperazin-2-yl]acetonitrile (CID 171582290) is 2-[(2S)-4-[4-(2,6-difluorophenyl)-7-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]furo[2,3-f]quinazolin-9-yl]piperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[(2S)-4-[4-(2,6-difluorophenyl)-7-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]furo[2,3-f]quinazolin-9-yl]piperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[(2S)-4-[4-(2,6-difluorophenyl)-7-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]furo[2,3-f]quinazolin-9-yl]piperazin-2-yl]acetonitrile is CN1CCC[C@H]1COc1nc(N2CCN[C@@H](CC#N)C2)c2c(cc(-c3c(F)cccc3F)c3ccoc32)n1.

What is the InChIKey of 2-[(2S)-4-[4-(2,6-difluorophenyl)-7-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]furo[2,3-f]quinazolin-9-yl]piperazin-2-yl]acetonitrile?

The InChIKey is SPWFLFLIJBKFLV-ROUUACIJSA-N. The full InChI is InChI=1S/C28H28F2N6O2/c1-35-11-3-4-18(35)16-38-28-33-23-14-20(24-21(29)5-2-6-22(24)30)19-8-13-37-26(19)25(23)27(34-28)36-12-10-32-17(15-36)7-9-31/h2,5-6,8,13-14,17-18,32H,3-4,7,10-12,15-16H2,1H3/t17-,18-/m0/s1.

What are the key properties of 2-[(2S)-4-[4-(2,6-difluorophenyl)-7-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]furo[2,3-f]quinazolin-9-yl]piperazin-2-yl]acetonitrile?

2-[(2S)-4-[4-(2,6-difluorophenyl)-7-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]furo[2,3-f]quinazolin-9-yl]piperazin-2-yl]acetonitrile has a molecular weight of 518.57 g/mol, XLogP of 4.49, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[4-(2,6-difluorophenyl)-7-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]furo[2,3-f]quinazolin-9-yl]piperazin-2-yl]acetonitrile is sourced from PubChem (CID 171582290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).