5-[(2S,6R)-2-[[4-[2-[(3R,4S)-3-amino-4-fluoropyrrolidin-1-yl]-6-methylpyrimidin-4-yl]piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile

C29H36FN9O — CID 156702725

About 5-[(2S,6R)-2-[[4-[2-[(3R,4S)-3-amino-4-fluoropyrrolidin-1-yl]-6-methylpyrimidin-4-yl]piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile

5-[(2S,6R)-2-[[4-[2-[(3R,4S)-3-amino-4-fluoropyrrolidin-1-yl]-6-methylpyrimidin-4-yl]piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile (PubChem CID 156702725) has the molecular formula C29H36FN9O and a molecular weight of 545.67 g/mol. Its IUPAC name is 5-[(2S,6R)-2-[[4-[2-[(3R,4S)-3-amino-4-fluoropyrrolidin-1-yl]-6-methylpyrimidin-4-yl]piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile.

Molecular Properties

• Compound Name: 5-[(2S,6R)-2-[[4-[2-[(3R,4S)-3-amino-4-fluoropyrrolidin-1-yl]-6-methylpyrimidin-4-yl]piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile
• PubChem CID: 156702725
• Molecular Formula: C29H36FN9O
• Molecular Weight: 545.67 g/mol
• Exact Mass: 545.30
• IUPAC Name: 5-[(2S,6R)-2-[[4-[2-[(3R,4S)-3-amino-4-fluoropyrrolidin-1-yl]-6-methylpyrimidin-4-yl]piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile
• SMILES: Cc1cc(N2CCN(C[C@H]3CN(c4ccc(C#N)c5ncccc45)C[C@@H](C)O3)CC2)nc(N2C[C@@H](N)[C@@H](F)C2)n1
• InChI: InChI=1S/C29H36FN9O/c1-19-12-27(35-29(34-19)39-17-24(30)25(32)18-39)37-10-8-36(9-11-37)15-22-16-38(14-20(2)40-22)26-6-5-21(13-31)28-23(26)4-3-7-33-28/h3-7,12,20,22,24-25H,8-11,14-18,32H2,1-2H3/t20-,22+,24+,25-/m1/s1
• InChIKey: HVBDHYCJUHEBOX-BESOESOGSA-N
• XLogP: 2.11
• TPSA: 110.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.67
LogP ≤ 5	2.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-[(2S,6R)-2-[[4-[2-[(3R,4S)-3-amino-4-fluoropyrrolidin-1-yl]-6-methylpyrimidin-4-yl]piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile?

The IUPAC name of 5-[(2S,6R)-2-[[4-[2-[(3R,4S)-3-amino-4-fluoropyrrolidin-1-yl]-6-methylpyrimidin-4-yl]piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile (CID 156702725) is 5-[(2S,6R)-2-[[4-[2-[(3R,4S)-3-amino-4-fluoropyrrolidin-1-yl]-6-methylpyrimidin-4-yl]piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile.

What is the SMILES notation for 5-[(2S,6R)-2-[[4-[2-[(3R,4S)-3-amino-4-fluoropyrrolidin-1-yl]-6-methylpyrimidin-4-yl]piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile?

The canonical SMILES for 5-[(2S,6R)-2-[[4-[2-[(3R,4S)-3-amino-4-fluoropyrrolidin-1-yl]-6-methylpyrimidin-4-yl]piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile is Cc1cc(N2CCN(C[C@H]3CN(c4ccc(C#N)c5ncccc45)C[C@@H](C)O3)CC2)nc(N2C[C@@H](N)[C@@H](F)C2)n1.

What is the InChIKey of 5-[(2S,6R)-2-[[4-[2-[(3R,4S)-3-amino-4-fluoropyrrolidin-1-yl]-6-methylpyrimidin-4-yl]piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile?

The InChIKey is HVBDHYCJUHEBOX-BESOESOGSA-N. The full InChI is InChI=1S/C29H36FN9O/c1-19-12-27(35-29(34-19)39-17-24(30)25(32)18-39)37-10-8-36(9-11-37)15-22-16-38(14-20(2)40-22)26-6-5-21(13-31)28-23(26)4-3-7-33-28/h3-7,12,20,22,24-25H,8-11,14-18,32H2,1-2H3/t20-,22+,24+,25-/m1/s1.

What are the key properties of 5-[(2S,6R)-2-[[4-[2-[(3R,4S)-3-amino-4-fluoropyrrolidin-1-yl]-6-methylpyrimidin-4-yl]piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile?

5-[(2S,6R)-2-[[4-[2-[(3R,4S)-3-amino-4-fluoropyrrolidin-1-yl]-6-methylpyrimidin-4-yl]piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile has a molecular weight of 545.67 g/mol, XLogP of 2.11, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2S,6R)-2-[[4-[2-[(3R,4S)-3-amino-4-fluoropyrrolidin-1-yl]-6-methylpyrimidin-4-yl]piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile is sourced from PubChem (CID 156702725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).