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

C28H34FN9O — CID 156702799

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

5-[(2S,6R)-2-[[4-[2-[(3R,4R)-3-amino-4-fluoropyrrolidin-1-yl]pyrimidin-4-yl]piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile (PubChem CID 156702799) has the molecular formula C28H34FN9O and a molecular weight of 531.64 g/mol. Its IUPAC name is 5-[(2S,6R)-2-[[4-[2-[(3R,4R)-3-amino-4-fluoropyrrolidin-1-yl]pyrimidin-4-yl]piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile.

Molecular Properties

• Compound Name: 5-[(2S,6R)-2-[[4-[2-[(3R,4R)-3-amino-4-fluoropyrrolidin-1-yl]pyrimidin-4-yl]piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile
• PubChem CID: 156702799
• Molecular Formula: C28H34FN9O
• Molecular Weight: 531.64 g/mol
• Exact Mass: 531.29
• IUPAC Name: 5-[(2S,6R)-2-[[4-[2-[(3R,4R)-3-amino-4-fluoropyrrolidin-1-yl]pyrimidin-4-yl]piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile
• SMILES: C[C@@H]1CN(c2ccc(C#N)c3ncccc23)C[C@H](CN2CCN(c3ccnc(N4C[C@@H](N)[C@H](F)C4)n3)CC2)O1
• InChI: InChI=1S/C28H34FN9O/c1-19-14-37(25-5-4-20(13-30)27-22(25)3-2-7-32-27)16-21(39-19)15-35-9-11-36(12-10-35)26-6-8-33-28(34-26)38-17-23(29)24(31)18-38/h2-8,19,21,23-24H,9-12,14-18,31H2,1H3/t19-,21+,23-,24-/m1/s1
• InChIKey: JSZFDCSKVIYMGR-NZRJUOQRSA-N
• XLogP: 1.80
• TPSA: 110.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.64
LogP ≤ 5	1.80
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,4R)-3-amino-4-fluoropyrrolidin-1-yl]pyrimidin-4-yl]piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile?

The IUPAC name of 5-[(2S,6R)-2-[[4-[2-[(3R,4R)-3-amino-4-fluoropyrrolidin-1-yl]pyrimidin-4-yl]piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile (CID 156702799) is 5-[(2S,6R)-2-[[4-[2-[(3R,4R)-3-amino-4-fluoropyrrolidin-1-yl]pyrimidin-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,4R)-3-amino-4-fluoropyrrolidin-1-yl]pyrimidin-4-yl]piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile?

The canonical SMILES for 5-[(2S,6R)-2-[[4-[2-[(3R,4R)-3-amino-4-fluoropyrrolidin-1-yl]pyrimidin-4-yl]piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile is C[C@@H]1CN(c2ccc(C#N)c3ncccc23)C[C@H](CN2CCN(c3ccnc(N4C[C@@H](N)[C@H](F)C4)n3)CC2)O1.

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

The InChIKey is JSZFDCSKVIYMGR-NZRJUOQRSA-N. The full InChI is InChI=1S/C28H34FN9O/c1-19-14-37(25-5-4-20(13-30)27-22(25)3-2-7-32-27)16-21(39-19)15-35-9-11-36(12-10-35)26-6-8-33-28(34-26)38-17-23(29)24(31)18-38/h2-8,19,21,23-24H,9-12,14-18,31H2,1H3/t19-,21+,23-,24-/m1/s1.

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

5-[(2S,6R)-2-[[4-[2-[(3R,4R)-3-amino-4-fluoropyrrolidin-1-yl]pyrimidin-4-yl]piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile has a molecular weight of 531.64 g/mol, XLogP of 1.80, 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,4R)-3-amino-4-fluoropyrrolidin-1-yl]pyrimidin-4-yl]piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile is sourced from PubChem (CID 156702799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).