1-[4-[2-(2-aminopyrimidin-5-yl)-9-(2-methylpropyl)-6-morpholin-4-ylpurin-8-yl]piperazin-1-yl]ethanone;5-[9-(2-methylpropyl)-6-morpholin-4-yl-8-piperazin-1-ylpurin-2-yl]pyrimidin-2-amine

C44H62N20O3 — CID 158904520

About 1-[4-[2-(2-aminopyrimidin-5-yl)-9-(2-methylpropyl)-6-morpholin-4-ylpurin-8-yl]piperazin-1-yl]ethanone;5-[9-(2-methylpropyl)-6-morpholin-4-yl-8-piperazin-1-ylpurin-2-yl]pyrimidin-2-amine

1-[4-[2-(2-aminopyrimidin-5-yl)-9-(2-methylpropyl)-6-morpholin-4-ylpurin-8-yl]piperazin-1-yl]ethanone;5-[9-(2-methylpropyl)-6-morpholin-4-yl-8-piperazin-1-ylpurin-2-yl]pyrimidin-2-amine (PubChem CID 158904520) has the molecular formula C44H62N20O3 and a molecular weight of 919.12 g/mol. Its IUPAC name is 1-[4-[2-(2-aminopyrimidin-5-yl)-9-(2-methylpropyl)-6-morpholin-4-ylpurin-8-yl]piperazin-1-yl]ethanone;5-[9-(2-methylpropyl)-6-morpholin-4-yl-8-piperazin-1-ylpurin-2-yl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 1-[4-[2-(2-aminopyrimidin-5-yl)-9-(2-methylpropyl)-6-morpholin-4-ylpurin-8-yl]piperazin-1-yl]ethanone;5-[9-(2-methylpropyl)-6-morpholin-4-yl-8-piperazin-1-ylpurin-2-yl]pyrimidin-2-amine
• PubChem CID: 158904520
• Molecular Formula: C44H62N20O3
• Molecular Weight: 919.12 g/mol
• Exact Mass: 918.53
• IUPAC Name: 1-[4-[2-(2-aminopyrimidin-5-yl)-9-(2-methylpropyl)-6-morpholin-4-ylpurin-8-yl]piperazin-1-yl]ethanone;5-[9-(2-methylpropyl)-6-morpholin-4-yl-8-piperazin-1-ylpurin-2-yl]pyrimidin-2-amine
• SMILES: CC(=O)N1CCN(c2nc3c(N4CCOCC4)nc(-c4cnc(N)nc4)nc3n2CC(C)C)CC1.CC(C)Cn1c(N2CCNCC2)nc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nc21
• InChI: InChI=1S/C23H32N10O2.C21H30N10O/c1-15(2)14-33-21-18(27-23(33)32-6-4-30(5-7-32)16(3)34)20(31-8-10-35-11-9-31)28-19(29-21)17-12-25-22(24)26-13-17;1-14(2)13-31-19-16(26-21(31)30-5-3-23-4-6-30)18(29-7-9-32-10-8-29)27-17(28-19)15-11-24-20(22)25-12-15/h12-13,15H,4-11,14H2,1-3H3,(H2,24,25,26);11-12,14,23H,3-10,13H2,1-2H3,(H2,22,24,25)
• InChIKey: JFWLGSNIISPEPH-UHFFFAOYSA-N
• XLogP: 1.79
• TPSA: 254.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 22
• Rotatable Bonds: 10
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	919.12
LogP ≤ 5	1.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(2-aminopyrimidin-5-yl)-9-(2-methylpropyl)-6-morpholin-4-ylpurin-8-yl]piperazin-1-yl]ethanone;5-[9-(2-methylpropyl)-6-morpholin-4-yl-8-piperazin-1-ylpurin-2-yl]pyrimidin-2-amine?

The IUPAC name of 1-[4-[2-(2-aminopyrimidin-5-yl)-9-(2-methylpropyl)-6-morpholin-4-ylpurin-8-yl]piperazin-1-yl]ethanone;5-[9-(2-methylpropyl)-6-morpholin-4-yl-8-piperazin-1-ylpurin-2-yl]pyrimidin-2-amine (CID 158904520) is 1-[4-[2-(2-aminopyrimidin-5-yl)-9-(2-methylpropyl)-6-morpholin-4-ylpurin-8-yl]piperazin-1-yl]ethanone;5-[9-(2-methylpropyl)-6-morpholin-4-yl-8-piperazin-1-ylpurin-2-yl]pyrimidin-2-amine.

What is the SMILES notation for 1-[4-[2-(2-aminopyrimidin-5-yl)-9-(2-methylpropyl)-6-morpholin-4-ylpurin-8-yl]piperazin-1-yl]ethanone;5-[9-(2-methylpropyl)-6-morpholin-4-yl-8-piperazin-1-ylpurin-2-yl]pyrimidin-2-amine?

The canonical SMILES for 1-[4-[2-(2-aminopyrimidin-5-yl)-9-(2-methylpropyl)-6-morpholin-4-ylpurin-8-yl]piperazin-1-yl]ethanone;5-[9-(2-methylpropyl)-6-morpholin-4-yl-8-piperazin-1-ylpurin-2-yl]pyrimidin-2-amine is CC(=O)N1CCN(c2nc3c(N4CCOCC4)nc(-c4cnc(N)nc4)nc3n2CC(C)C)CC1.CC(C)Cn1c(N2CCNCC2)nc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nc21.

What is the InChIKey of 1-[4-[2-(2-aminopyrimidin-5-yl)-9-(2-methylpropyl)-6-morpholin-4-ylpurin-8-yl]piperazin-1-yl]ethanone;5-[9-(2-methylpropyl)-6-morpholin-4-yl-8-piperazin-1-ylpurin-2-yl]pyrimidin-2-amine?

The InChIKey is JFWLGSNIISPEPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N10O2.C21H30N10O/c1-15(2)14-33-21-18(27-23(33)32-6-4-30(5-7-32)16(3)34)20(31-8-10-35-11-9-31)28-19(29-21)17-12-25-22(24)26-13-17;1-14(2)13-31-19-16(26-21(31)30-5-3-23-4-6-30)18(29-7-9-32-10-8-29)27-17(28-19)15-11-24-20(22)25-12-15/h12-13,15H,4-11,14H2,1-3H3,(H2,24,25,26);11-12,14,23H,3-10,13H2,1-2H3,(H2,22,24,25).

What are the key properties of 1-[4-[2-(2-aminopyrimidin-5-yl)-9-(2-methylpropyl)-6-morpholin-4-ylpurin-8-yl]piperazin-1-yl]ethanone;5-[9-(2-methylpropyl)-6-morpholin-4-yl-8-piperazin-1-ylpurin-2-yl]pyrimidin-2-amine?

1-[4-[2-(2-aminopyrimidin-5-yl)-9-(2-methylpropyl)-6-morpholin-4-ylpurin-8-yl]piperazin-1-yl]ethanone;5-[9-(2-methylpropyl)-6-morpholin-4-yl-8-piperazin-1-ylpurin-2-yl]pyrimidin-2-amine has a molecular weight of 919.12 g/mol, XLogP of 1.79, 10 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-(2-aminopyrimidin-5-yl)-9-(2-methylpropyl)-6-morpholin-4-ylpurin-8-yl]piperazin-1-yl]ethanone;5-[9-(2-methylpropyl)-6-morpholin-4-yl-8-piperazin-1-ylpurin-2-yl]pyrimidin-2-amine is sourced from PubChem (CID 158904520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).