[[[2-cyano-9-(4-methylpiperazine-1-carbonyl)purin-6-yl]-cyclohexylamino]-[(2-methylpropan-2-yl)oxycarbonyl]amino] 2,2,2-trifluoroacetate

C25H32F3N9O5 — CID 87509884

About [[[2-cyano-9-(4-methylpiperazine-1-carbonyl)purin-6-yl]-cyclohexylamino]-[(2-methylpropan-2-yl)oxycarbonyl]amino] 2,2,2-trifluoroacetate

[[[2-cyano-9-(4-methylpiperazine-1-carbonyl)purin-6-yl]-cyclohexylamino]-[(2-methylpropan-2-yl)oxycarbonyl]amino] 2,2,2-trifluoroacetate (PubChem CID 87509884) has the molecular formula C25H32F3N9O5 and a molecular weight of 595.58 g/mol. Its IUPAC name is [[[2-cyano-9-(4-methylpiperazine-1-carbonyl)purin-6-yl]-cyclohexylamino]-[(2-methylpropan-2-yl)oxycarbonyl]amino] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [[[2-cyano-9-(4-methylpiperazine-1-carbonyl)purin-6-yl]-cyclohexylamino]-[(2-methylpropan-2-yl)oxycarbonyl]amino] 2,2,2-trifluoroacetate
• PubChem CID: 87509884
• Molecular Formula: C25H32F3N9O5
• Molecular Weight: 595.58 g/mol
• Exact Mass: 595.25
• IUPAC Name: [[[2-cyano-9-(4-methylpiperazine-1-carbonyl)purin-6-yl]-cyclohexylamino]-[(2-methylpropan-2-yl)oxycarbonyl]amino] 2,2,2-trifluoroacetate
• SMILES: CN1CCN(C(=O)n2cnc3c(N(C4CCCCC4)N(OC(=O)C(F)(F)F)C(=O)OC(C)(C)C)nc(C#N)nc32)CC1
• InChI: InChI=1S/C25H32F3N9O5/c1-24(2,3)41-23(40)37(42-21(38)25(26,27)28)36(16-8-6-5-7-9-16)20-18-19(31-17(14-29)32-20)35(15-30-18)22(39)34-12-10-33(4)11-13-34/h15-16H,5-13H2,1-4H3
• InChIKey: LUWIYKRGMUJSIB-UHFFFAOYSA-N
• XLogP: 3.23
• TPSA: 150.02 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 3
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.58
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[[2-cyano-9-(4-methylpiperazine-1-carbonyl)purin-6-yl]-cyclohexylamino]-[(2-methylpropan-2-yl)oxycarbonyl]amino] 2,2,2-trifluoroacetate?

The IUPAC name of [[[2-cyano-9-(4-methylpiperazine-1-carbonyl)purin-6-yl]-cyclohexylamino]-[(2-methylpropan-2-yl)oxycarbonyl]amino] 2,2,2-trifluoroacetate (CID 87509884) is [[[2-cyano-9-(4-methylpiperazine-1-carbonyl)purin-6-yl]-cyclohexylamino]-[(2-methylpropan-2-yl)oxycarbonyl]amino] 2,2,2-trifluoroacetate.

What is the SMILES notation for [[[2-cyano-9-(4-methylpiperazine-1-carbonyl)purin-6-yl]-cyclohexylamino]-[(2-methylpropan-2-yl)oxycarbonyl]amino] 2,2,2-trifluoroacetate?

The canonical SMILES for [[[2-cyano-9-(4-methylpiperazine-1-carbonyl)purin-6-yl]-cyclohexylamino]-[(2-methylpropan-2-yl)oxycarbonyl]amino] 2,2,2-trifluoroacetate is CN1CCN(C(=O)n2cnc3c(N(C4CCCCC4)N(OC(=O)C(F)(F)F)C(=O)OC(C)(C)C)nc(C#N)nc32)CC1.

What is the InChIKey of [[[2-cyano-9-(4-methylpiperazine-1-carbonyl)purin-6-yl]-cyclohexylamino]-[(2-methylpropan-2-yl)oxycarbonyl]amino] 2,2,2-trifluoroacetate?

The InChIKey is LUWIYKRGMUJSIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F3N9O5/c1-24(2,3)41-23(40)37(42-21(38)25(26,27)28)36(16-8-6-5-7-9-16)20-18-19(31-17(14-29)32-20)35(15-30-18)22(39)34-12-10-33(4)11-13-34/h15-16H,5-13H2,1-4H3.

What are the key properties of [[[2-cyano-9-(4-methylpiperazine-1-carbonyl)purin-6-yl]-cyclohexylamino]-[(2-methylpropan-2-yl)oxycarbonyl]amino] 2,2,2-trifluoroacetate?

[[[2-cyano-9-(4-methylpiperazine-1-carbonyl)purin-6-yl]-cyclohexylamino]-[(2-methylpropan-2-yl)oxycarbonyl]amino] 2,2,2-trifluoroacetate has a molecular weight of 595.58 g/mol, XLogP of 3.23, 3 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [[[2-cyano-9-(4-methylpiperazine-1-carbonyl)purin-6-yl]-cyclohexylamino]-[(2-methylpropan-2-yl)oxycarbonyl]amino] 2,2,2-trifluoroacetate is sourced from PubChem (CID 87509884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).