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

C29H38N10O2 — CID 156702777

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

8-[(2S,6R)-2-[[4-[4-[(3R,4R)-4-amino-3-hydroxy-3-methylpyrrolidin-1-yl]-6-methylpyrimidin-2-yl]piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoxaline-5-carbonitrile (PubChem CID 156702777) has the molecular formula C29H38N10O2 and a molecular weight of 558.69 g/mol. Its IUPAC name is 8-[(2S,6R)-2-[[4-[4-[(3R,4R)-4-amino-3-hydroxy-3-methylpyrrolidin-1-yl]-6-methylpyrimidin-2-yl]piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoxaline-5-carbonitrile.

Molecular Properties

• Compound Name: 8-[(2S,6R)-2-[[4-[4-[(3R,4R)-4-amino-3-hydroxy-3-methylpyrrolidin-1-yl]-6-methylpyrimidin-2-yl]piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoxaline-5-carbonitrile
• PubChem CID: 156702777
• Molecular Formula: C29H38N10O2
• Molecular Weight: 558.69 g/mol
• Exact Mass: 558.32
• IUPAC Name: 8-[(2S,6R)-2-[[4-[4-[(3R,4R)-4-amino-3-hydroxy-3-methylpyrrolidin-1-yl]-6-methylpyrimidin-2-yl]piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoxaline-5-carbonitrile
• SMILES: Cc1cc(N2C[C@@H](N)[C@](C)(O)C2)nc(N2CCN(C[C@H]3CN(c4ccc(C#N)c5nccnc45)C[C@@H](C)O3)CC2)n1
• InChI: InChI=1S/C29H38N10O2/c1-19-12-25(39-17-24(31)29(3,40)18-39)35-28(34-19)37-10-8-36(9-11-37)15-22-16-38(14-20(2)41-22)23-5-4-21(13-30)26-27(23)33-7-6-32-26/h4-7,12,20,22,24,40H,8-11,14-18,31H2,1-3H3/t20-,22+,24-,29-/m1/s1
• InChIKey: YNSRFFCAFUIEGU-ZIQMNSDKSA-N
• XLogP: 0.91
• TPSA: 143.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.69
LogP ≤ 5	0.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of 8-[(2S,6R)-2-[[4-[4-[(3R,4R)-4-amino-3-hydroxy-3-methylpyrrolidin-1-yl]-6-methylpyrimidin-2-yl]piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoxaline-5-carbonitrile (CID 156702777) is 8-[(2S,6R)-2-[[4-[4-[(3R,4R)-4-amino-3-hydroxy-3-methylpyrrolidin-1-yl]-6-methylpyrimidin-2-yl]piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoxaline-5-carbonitrile.

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

The canonical SMILES for 8-[(2S,6R)-2-[[4-[4-[(3R,4R)-4-amino-3-hydroxy-3-methylpyrrolidin-1-yl]-6-methylpyrimidin-2-yl]piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoxaline-5-carbonitrile is Cc1cc(N2C[C@@H](N)[C@](C)(O)C2)nc(N2CCN(C[C@H]3CN(c4ccc(C#N)c5nccnc45)C[C@@H](C)O3)CC2)n1.

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

The InChIKey is YNSRFFCAFUIEGU-ZIQMNSDKSA-N. The full InChI is InChI=1S/C29H38N10O2/c1-19-12-25(39-17-24(31)29(3,40)18-39)35-28(34-19)37-10-8-36(9-11-37)15-22-16-38(14-20(2)41-22)23-5-4-21(13-30)26-27(23)33-7-6-32-26/h4-7,12,20,22,24,40H,8-11,14-18,31H2,1-3H3/t20-,22+,24-,29-/m1/s1.

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

8-[(2S,6R)-2-[[4-[4-[(3R,4R)-4-amino-3-hydroxy-3-methylpyrrolidin-1-yl]-6-methylpyrimidin-2-yl]piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoxaline-5-carbonitrile has a molecular weight of 558.69 g/mol, XLogP of 0.91, 5 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(2S,6R)-2-[[4-[4-[(3R,4R)-4-amino-3-hydroxy-3-methylpyrrolidin-1-yl]-6-methylpyrimidin-2-yl]piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoxaline-5-carbonitrile is sourced from PubChem (CID 156702777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).