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

C43H62N20O4S — CID 159806314

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

5-[9-(2-methylpropyl)-8-(4-methylsulfonylpiperazin-1-yl)-6-morpholin-4-ylpurin-2-yl]pyrimidin-2-amine;5-[9-(2-methylpropyl)-6-morpholin-4-yl-8-piperazin-1-ylpurin-2-yl]pyrimidin-2-amine (PubChem CID 159806314) has the molecular formula C43H62N20O4S and a molecular weight of 955.17 g/mol. Its IUPAC name is 5-[9-(2-methylpropyl)-8-(4-methylsulfonylpiperazin-1-yl)-6-morpholin-4-ylpurin-2-yl]pyrimidin-2-amine;5-[9-(2-methylpropyl)-6-morpholin-4-yl-8-piperazin-1-ylpurin-2-yl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 5-[9-(2-methylpropyl)-8-(4-methylsulfonylpiperazin-1-yl)-6-morpholin-4-ylpurin-2-yl]pyrimidin-2-amine;5-[9-(2-methylpropyl)-6-morpholin-4-yl-8-piperazin-1-ylpurin-2-yl]pyrimidin-2-amine
• PubChem CID: 159806314
• Molecular Formula: C43H62N20O4S
• Molecular Weight: 955.17 g/mol
• Exact Mass: 954.50
• IUPAC Name: 5-[9-(2-methylpropyl)-8-(4-methylsulfonylpiperazin-1-yl)-6-morpholin-4-ylpurin-2-yl]pyrimidin-2-amine;5-[9-(2-methylpropyl)-6-morpholin-4-yl-8-piperazin-1-ylpurin-2-yl]pyrimidin-2-amine
• SMILES: CC(C)Cn1c(N2CCN(S(C)(=O)=O)CC2)nc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nc21.CC(C)Cn1c(N2CCNCC2)nc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nc21
• InChI: InChI=1S/C22H32N10O3S.C21H30N10O/c1-15(2)14-32-20-17(26-22(32)30-4-6-31(7-5-30)36(3,33)34)19(29-8-10-35-11-9-29)27-18(28-20)16-12-24-21(23)25-13-16;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,(H2,23,24,25);11-12,14,23H,3-10,13H2,1-2H3,(H2,22,24,25)
• InChIKey: NKLCNCCFYXYPAQ-UHFFFAOYSA-N
• XLogP: 1.21
• TPSA: 271.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 23
• Rotatable Bonds: 11
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	955.17
LogP ≤ 5	1.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	23

Frequently Asked Questions

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

The IUPAC name of 5-[9-(2-methylpropyl)-8-(4-methylsulfonylpiperazin-1-yl)-6-morpholin-4-ylpurin-2-yl]pyrimidin-2-amine;5-[9-(2-methylpropyl)-6-morpholin-4-yl-8-piperazin-1-ylpurin-2-yl]pyrimidin-2-amine (CID 159806314) is 5-[9-(2-methylpropyl)-8-(4-methylsulfonylpiperazin-1-yl)-6-morpholin-4-ylpurin-2-yl]pyrimidin-2-amine;5-[9-(2-methylpropyl)-6-morpholin-4-yl-8-piperazin-1-ylpurin-2-yl]pyrimidin-2-amine.

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

The canonical SMILES for 5-[9-(2-methylpropyl)-8-(4-methylsulfonylpiperazin-1-yl)-6-morpholin-4-ylpurin-2-yl]pyrimidin-2-amine;5-[9-(2-methylpropyl)-6-morpholin-4-yl-8-piperazin-1-ylpurin-2-yl]pyrimidin-2-amine is CC(C)Cn1c(N2CCN(S(C)(=O)=O)CC2)nc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nc21.CC(C)Cn1c(N2CCNCC2)nc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nc21.

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

The InChIKey is NKLCNCCFYXYPAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N10O3S.C21H30N10O/c1-15(2)14-32-20-17(26-22(32)30-4-6-31(7-5-30)36(3,33)34)19(29-8-10-35-11-9-29)27-18(28-20)16-12-24-21(23)25-13-16;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,(H2,23,24,25);11-12,14,23H,3-10,13H2,1-2H3,(H2,22,24,25).

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

5-[9-(2-methylpropyl)-8-(4-methylsulfonylpiperazin-1-yl)-6-morpholin-4-ylpurin-2-yl]pyrimidin-2-amine;5-[9-(2-methylpropyl)-6-morpholin-4-yl-8-piperazin-1-ylpurin-2-yl]pyrimidin-2-amine has a molecular weight of 955.17 g/mol, XLogP of 1.21, 11 rotatable bonds, 3 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[9-(2-methylpropyl)-8-(4-methylsulfonylpiperazin-1-yl)-6-morpholin-4-ylpurin-2-yl]pyrimidin-2-amine;5-[9-(2-methylpropyl)-6-morpholin-4-yl-8-piperazin-1-ylpurin-2-yl]pyrimidin-2-amine is sourced from PubChem (CID 159806314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).