2-[(3R)-1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[4-(3-morpholin-4-ylanilino)pyrimidin-2-yl]benzonitrile

C27H28N6O4 — CID 121261933

About 2-[(3R)-1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[4-(3-morpholin-4-ylanilino)pyrimidin-2-yl]benzonitrile

2-[(3R)-1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[4-(3-morpholin-4-ylanilino)pyrimidin-2-yl]benzonitrile (PubChem CID 121261933) has the molecular formula C27H28N6O4 and a molecular weight of 500.56 g/mol. Its IUPAC name is 2-[(3R)-1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[4-(3-morpholin-4-ylanilino)pyrimidin-2-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-[(3R)-1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[4-(3-morpholin-4-ylanilino)pyrimidin-2-yl]benzonitrile
• PubChem CID: 121261933
• Molecular Formula: C27H28N6O4
• Molecular Weight: 500.56 g/mol
• Exact Mass: 500.22
• IUPAC Name: 2-[(3R)-1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[4-(3-morpholin-4-ylanilino)pyrimidin-2-yl]benzonitrile
• SMILES: N#Cc1cc(-c2nccc(Nc3cccc(N4CCOCC4)c3)n2)ccc1O[C@@H]1CCN(C(=O)CO)C1
• InChI: InChI=1S/C27H28N6O4/c28-16-20-14-19(4-5-24(20)37-23-7-9-33(17-23)26(35)18-34)27-29-8-6-25(31-27)30-21-2-1-3-22(15-21)32-10-12-36-13-11-32/h1-6,8,14-15,23,34H,7,9-13,17-18H2,(H,29,30,31)/t23-/m1/s1
• InChIKey: FYRFGKNQSLLKGT-HSZRJFAPSA-N
• XLogP: 2.57
• TPSA: 123.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.56
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[4-(3-morpholin-4-ylanilino)pyrimidin-2-yl]benzonitrile?

The IUPAC name of 2-[(3R)-1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[4-(3-morpholin-4-ylanilino)pyrimidin-2-yl]benzonitrile (CID 121261933) is 2-[(3R)-1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[4-(3-morpholin-4-ylanilino)pyrimidin-2-yl]benzonitrile.

What is the SMILES notation for 2-[(3R)-1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[4-(3-morpholin-4-ylanilino)pyrimidin-2-yl]benzonitrile?

The canonical SMILES for 2-[(3R)-1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[4-(3-morpholin-4-ylanilino)pyrimidin-2-yl]benzonitrile is N#Cc1cc(-c2nccc(Nc3cccc(N4CCOCC4)c3)n2)ccc1O[C@@H]1CCN(C(=O)CO)C1.

What is the InChIKey of 2-[(3R)-1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[4-(3-morpholin-4-ylanilino)pyrimidin-2-yl]benzonitrile?

The InChIKey is FYRFGKNQSLLKGT-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H28N6O4/c28-16-20-14-19(4-5-24(20)37-23-7-9-33(17-23)26(35)18-34)27-29-8-6-25(31-27)30-21-2-1-3-22(15-21)32-10-12-36-13-11-32/h1-6,8,14-15,23,34H,7,9-13,17-18H2,(H,29,30,31)/t23-/m1/s1.

What are the key properties of 2-[(3R)-1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[4-(3-morpholin-4-ylanilino)pyrimidin-2-yl]benzonitrile?

2-[(3R)-1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[4-(3-morpholin-4-ylanilino)pyrimidin-2-yl]benzonitrile has a molecular weight of 500.56 g/mol, XLogP of 2.57, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R)-1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[4-(3-morpholin-4-ylanilino)pyrimidin-2-yl]benzonitrile is sourced from PubChem (CID 121261933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).