UXT

C₃₃H₄₃N₇O — CID 156596350

About UXT

UXT (PubChem CID 156596350) has the molecular formula C₃₃H₄₃N₇O and a molecular weight of 553.76 g/mol. Its IUPAC name is 9-[6-(benzylamino)pyrimidin-4-yl]-4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]-1,4,9-triazaspiro[5.5]undecan-2-one.

Molecular Properties

• Compound Name: UXT
• PubChem CID: 156596350
• Molecular Formula: C₃₃H₄₃N₇O
• Molecular Weight: 553.76 g/mol
• Exact Mass: 553.35
• IUPAC Name: 9-[6-(benzylamino)pyrimidin-4-yl]-4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]-1,4,9-triazaspiro[5.5]undecan-2-one
• SMILES: CC1(C)CCN(Cc2ccc(N3CC(=O)NC4(CCN(c5cc(NCc6ccccc6)ncn5)CC4)C3)cc2)CC1
• InChI: InChI=1S/C33H43N7O/c1-32(2)12-16-38(17-13-32)22-27-8-10-28(11-9-27)40-23-31(41)37-33(24-40)14-18-39(19-15-33)30-20-29(35-25-36-30)34-21-26-6-4-3-5-7-26/h3-11,20,25H,12-19,21-24H2,1-2H3,(H,37,41)(H,34,35,36)
• InChIKey: SMOMNPRYHLVUTG-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 76.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.76
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of UXT?

The IUPAC name of UXT (CID 156596350) is 9-[6-(benzylamino)pyrimidin-4-yl]-4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]-1,4,9-triazaspiro[5.5]undecan-2-one.

What is the SMILES notation for UXT?

The canonical SMILES for UXT is CC1(C)CCN(Cc2ccc(N3CC(=O)NC4(CCN(c5cc(NCc6ccccc6)ncn5)CC4)C3)cc2)CC1.

What is the InChIKey of UXT?

The InChIKey is SMOMNPRYHLVUTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43N7O/c1-32(2)12-16-38(17-13-32)22-27-8-10-28(11-9-27)40-23-31(41)37-33(24-40)14-18-39(19-15-33)30-20-29(35-25-36-30)34-21-26-6-4-3-5-7-26/h3-11,20,25H,12-19,21-24H2,1-2H3,(H,37,41)(H,34,35,36).

What are the key properties of UXT?

UXT has a molecular weight of 553.76 g/mol, XLogP of 4.69, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for UXT is sourced from PubChem (CID 156596350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156596350 — identifiers, structure, computed properties (public domain)

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