(2S)-2-amino-1-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-8-yl]piperazin-1-yl]propan-1-one

C22H28F3N11O2 — CID 143975480

About (2S)-2-amino-1-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-8-yl]piperazin-1-yl]propan-1-one

(2S)-2-amino-1-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-8-yl]piperazin-1-yl]propan-1-one (PubChem CID 143975480) has the molecular formula C22H28F3N11O2 and a molecular weight of 535.54 g/mol. Its IUPAC name is (2S)-2-amino-1-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-8-yl]piperazin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: (2S)-2-amino-1-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-8-yl]piperazin-1-yl]propan-1-one
• PubChem CID: 143975480
• Molecular Formula: C22H28F3N11O2
• Molecular Weight: 535.54 g/mol
• Exact Mass: 535.24
• IUPAC Name: (2S)-2-amino-1-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-8-yl]piperazin-1-yl]propan-1-one
• SMILES: C[C@H](N)C(=O)N1CCN(c2nc3c(N4CCOCC4)nc(-c4cnc(N)nc4)nc3n2CC(F)(F)F)CC1
• InChI: InChI=1S/C22H28F3N11O2/c1-13(26)19(37)34-2-4-35(5-3-34)21-30-15-17(33-6-8-38-9-7-33)31-16(14-10-28-20(27)29-11-14)32-18(15)36(21)12-22(23,24)25/h10-11,13H,2-9,12,26H2,1H3,(H2,27,28,29)/t13-/m0/s1
• InChIKey: XLTKCAJVYGHQHU-ZDUSSCGKSA-N
• XLogP: 0.26
• TPSA: 157.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.54
LogP ≤ 5	0.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-8-yl]piperazin-1-yl]propan-1-one?

The IUPAC name of (2S)-2-amino-1-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-8-yl]piperazin-1-yl]propan-1-one (CID 143975480) is (2S)-2-amino-1-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-8-yl]piperazin-1-yl]propan-1-one.

What is the SMILES notation for (2S)-2-amino-1-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-8-yl]piperazin-1-yl]propan-1-one?

The canonical SMILES for (2S)-2-amino-1-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-8-yl]piperazin-1-yl]propan-1-one is C[C@H](N)C(=O)N1CCN(c2nc3c(N4CCOCC4)nc(-c4cnc(N)nc4)nc3n2CC(F)(F)F)CC1.

What is the InChIKey of (2S)-2-amino-1-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-8-yl]piperazin-1-yl]propan-1-one?

The InChIKey is XLTKCAJVYGHQHU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H28F3N11O2/c1-13(26)19(37)34-2-4-35(5-3-34)21-30-15-17(33-6-8-38-9-7-33)31-16(14-10-28-20(27)29-11-14)32-18(15)36(21)12-22(23,24)25/h10-11,13H,2-9,12,26H2,1H3,(H2,27,28,29)/t13-/m0/s1.

What are the key properties of (2S)-2-amino-1-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-8-yl]piperazin-1-yl]propan-1-one?

(2S)-2-amino-1-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-8-yl]piperazin-1-yl]propan-1-one has a molecular weight of 535.54 g/mol, XLogP of 0.26, 5 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-1-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-8-yl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 143975480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).