2-[4-[4-[[6-(cyclohexylamino)-9-(oxan-2-yl)purin-2-yl]amino]phenyl]piperazin-1-yl]acetic acid

C28H38N8O3 — CID 118515627

About 2-[4-[4-[[6-(cyclohexylamino)-9-(oxan-2-yl)purin-2-yl]amino]phenyl]piperazin-1-yl]acetic acid

2-[4-[4-[[6-(cyclohexylamino)-9-(oxan-2-yl)purin-2-yl]amino]phenyl]piperazin-1-yl]acetic acid (PubChem CID 118515627) has the molecular formula C28H38N8O3 and a molecular weight of 534.67 g/mol. Its IUPAC name is 2-[4-[4-[[6-(cyclohexylamino)-9-(oxan-2-yl)purin-2-yl]amino]phenyl]piperazin-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[4-[[6-(cyclohexylamino)-9-(oxan-2-yl)purin-2-yl]amino]phenyl]piperazin-1-yl]acetic acid
• PubChem CID: 118515627
• Molecular Formula: C28H38N8O3
• Molecular Weight: 534.67 g/mol
• Exact Mass: 534.31
• IUPAC Name: 2-[4-[4-[[6-(cyclohexylamino)-9-(oxan-2-yl)purin-2-yl]amino]phenyl]piperazin-1-yl]acetic acid
• SMILES: O=C(O)CN1CCN(c2ccc(Nc3nc(NC4CCCCC4)c4ncn(C5CCCCO5)c4n3)cc2)CC1
• InChI: InChI=1S/C28H38N8O3/c37-24(38)18-34-13-15-35(16-14-34)22-11-9-21(10-12-22)31-28-32-26(30-20-6-2-1-3-7-20)25-27(33-28)36(19-29-25)23-8-4-5-17-39-23/h9-12,19-20,23H,1-8,13-18H2,(H,37,38)(H2,30,31,32,33)
• InChIKey: QHWDEVNYKJWGIA-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 120.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.67
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[[6-(cyclohexylamino)-9-(oxan-2-yl)purin-2-yl]amino]phenyl]piperazin-1-yl]acetic acid?

The IUPAC name of 2-[4-[4-[[6-(cyclohexylamino)-9-(oxan-2-yl)purin-2-yl]amino]phenyl]piperazin-1-yl]acetic acid (CID 118515627) is 2-[4-[4-[[6-(cyclohexylamino)-9-(oxan-2-yl)purin-2-yl]amino]phenyl]piperazin-1-yl]acetic acid.

What is the SMILES notation for 2-[4-[4-[[6-(cyclohexylamino)-9-(oxan-2-yl)purin-2-yl]amino]phenyl]piperazin-1-yl]acetic acid?

The canonical SMILES for 2-[4-[4-[[6-(cyclohexylamino)-9-(oxan-2-yl)purin-2-yl]amino]phenyl]piperazin-1-yl]acetic acid is O=C(O)CN1CCN(c2ccc(Nc3nc(NC4CCCCC4)c4ncn(C5CCCCO5)c4n3)cc2)CC1.

What is the InChIKey of 2-[4-[4-[[6-(cyclohexylamino)-9-(oxan-2-yl)purin-2-yl]amino]phenyl]piperazin-1-yl]acetic acid?

The InChIKey is QHWDEVNYKJWGIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N8O3/c37-24(38)18-34-13-15-35(16-14-34)22-11-9-21(10-12-22)31-28-32-26(30-20-6-2-1-3-7-20)25-27(33-28)36(19-29-25)23-8-4-5-17-39-23/h9-12,19-20,23H,1-8,13-18H2,(H,37,38)(H2,30,31,32,33).

What are the key properties of 2-[4-[4-[[6-(cyclohexylamino)-9-(oxan-2-yl)purin-2-yl]amino]phenyl]piperazin-1-yl]acetic acid?

2-[4-[4-[[6-(cyclohexylamino)-9-(oxan-2-yl)purin-2-yl]amino]phenyl]piperazin-1-yl]acetic acid has a molecular weight of 534.67 g/mol, XLogP of 4.22, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[[6-(cyclohexylamino)-9-(oxan-2-yl)purin-2-yl]amino]phenyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 118515627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).