2-[(2S)-4-[4-(8-chloronaphthalen-1-yl)-7-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]furo[2,3-f]quinazolin-9-yl]piperazin-2-yl]acetonitrile

C32H31ClN6O2 — CID 171582380

About 2-[(2S)-4-[4-(8-chloronaphthalen-1-yl)-7-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]furo[2,3-f]quinazolin-9-yl]piperazin-2-yl]acetonitrile

2-[(2S)-4-[4-(8-chloronaphthalen-1-yl)-7-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]furo[2,3-f]quinazolin-9-yl]piperazin-2-yl]acetonitrile (PubChem CID 171582380) has the molecular formula C32H31ClN6O2 and a molecular weight of 567.09 g/mol. Its IUPAC name is 2-[(2S)-4-[4-(8-chloronaphthalen-1-yl)-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-(8-chloronaphthalen-1-yl)-7-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]furo[2,3-f]quinazolin-9-yl]piperazin-2-yl]acetonitrile
• PubChem CID: 171582380
• Molecular Formula: C32H31ClN6O2
• Molecular Weight: 567.09 g/mol
• Exact Mass: 566.22
• IUPAC Name: 2-[(2S)-4-[4-(8-chloronaphthalen-1-yl)-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(-c3cccc4cccc(Cl)c34)c3ccoc32)n1
• InChI: InChI=1S/C32H31ClN6O2/c1-38-14-4-7-22(38)19-41-32-36-27-17-25(23-8-2-5-20-6-3-9-26(33)28(20)23)24-11-16-40-30(24)29(27)31(37-32)39-15-13-35-21(18-39)10-12-34/h2-3,5-6,8-9,11,16-17,21-22,35H,4,7,10,13-15,18-19H2,1H3/t21-,22-/m0/s1
• InChIKey: UYVHRFWBRNLMCQ-VXKWHMMOSA-N
• XLogP: 6.01
• TPSA: 90.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.09
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-[4-(8-chloronaphthalen-1-yl)-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-(8-chloronaphthalen-1-yl)-7-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]furo[2,3-f]quinazolin-9-yl]piperazin-2-yl]acetonitrile (CID 171582380) is 2-[(2S)-4-[4-(8-chloronaphthalen-1-yl)-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-(8-chloronaphthalen-1-yl)-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-(8-chloronaphthalen-1-yl)-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(-c3cccc4cccc(Cl)c34)c3ccoc32)n1.

What is the InChIKey of 2-[(2S)-4-[4-(8-chloronaphthalen-1-yl)-7-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]furo[2,3-f]quinazolin-9-yl]piperazin-2-yl]acetonitrile?

The InChIKey is UYVHRFWBRNLMCQ-VXKWHMMOSA-N. The full InChI is InChI=1S/C32H31ClN6O2/c1-38-14-4-7-22(38)19-41-32-36-27-17-25(23-8-2-5-20-6-3-9-26(33)28(20)23)24-11-16-40-30(24)29(27)31(37-32)39-15-13-35-21(18-39)10-12-34/h2-3,5-6,8-9,11,16-17,21-22,35H,4,7,10,13-15,18-19H2,1H3/t21-,22-/m0/s1.

What are the key properties of 2-[(2S)-4-[4-(8-chloronaphthalen-1-yl)-7-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]furo[2,3-f]quinazolin-9-yl]piperazin-2-yl]acetonitrile?

2-[(2S)-4-[4-(8-chloronaphthalen-1-yl)-7-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]furo[2,3-f]quinazolin-9-yl]piperazin-2-yl]acetonitrile has a molecular weight of 567.09 g/mol, XLogP of 6.01, 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-(8-chloronaphthalen-1-yl)-7-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]furo[2,3-f]quinazolin-9-yl]piperazin-2-yl]acetonitrile is sourced from PubChem (CID 171582380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).