[2,2,3,3,5,5,6,6-octadeuterio-4-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]piperazin-1-yl]phosphonic acid

C28H30N7O4P — CID 56962651

About [2,2,3,3,5,5,6,6-octadeuterio-4-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]piperazin-1-yl]phosphonic acid

[2,2,3,3,5,5,6,6-octadeuterio-4-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]piperazin-1-yl]phosphonic acid (PubChem CID 56962651) has the molecular formula C28H30N7O4P and a molecular weight of 567.62 g/mol. Its IUPAC name is [2,2,3,3,5,5,6,6-octadeuterio-4-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]piperazin-1-yl]phosphonic acid.

Molecular Properties

• Compound Name: [2,2,3,3,5,5,6,6-octadeuterio-4-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]piperazin-1-yl]phosphonic acid
• PubChem CID: 56962651
• Molecular Formula: C28H30N7O4P
• Molecular Weight: 567.62 g/mol
• Exact Mass: 567.26
• IUPAC Name: [2,2,3,3,5,5,6,6-octadeuterio-4-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]piperazin-1-yl]phosphonic acid
• SMILES: [2H]C1([2H])N(Cc2ccc(C(=O)Nc3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc2)C([2H])([2H])C([2H])([2H])N(P(=O)(O)O)C1([2H])[2H]
• InChI: InChI=1S/C28H30N7O4P/c1-20-4-9-24(17-26(20)33-28-30-12-10-25(32-28)23-3-2-11-29-18-23)31-27(36)22-7-5-21(6-8-22)19-34-13-15-35(16-14-34)40(37,38)39/h2-12,17-18H,13-16,19H2,1H3,(H,31,36)(H,30,32,33)(H2,37,38,39)/i13D2,14D2,15D2,16D2
• InChIKey: KXYNGEUGYMDOTE-DBVREXLBSA-N
• XLogP: 4.05
• TPSA: 143.81 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.62
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2,2,3,3,5,5,6,6-octadeuterio-4-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]piperazin-1-yl]phosphonic acid?

The IUPAC name of [2,2,3,3,5,5,6,6-octadeuterio-4-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]piperazin-1-yl]phosphonic acid (CID 56962651) is [2,2,3,3,5,5,6,6-octadeuterio-4-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]piperazin-1-yl]phosphonic acid.

What is the SMILES notation for [2,2,3,3,5,5,6,6-octadeuterio-4-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]piperazin-1-yl]phosphonic acid?

The canonical SMILES for [2,2,3,3,5,5,6,6-octadeuterio-4-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]piperazin-1-yl]phosphonic acid is [2H]C1([2H])N(Cc2ccc(C(=O)Nc3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc2)C([2H])([2H])C([2H])([2H])N(P(=O)(O)O)C1([2H])[2H].

What is the InChIKey of [2,2,3,3,5,5,6,6-octadeuterio-4-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]piperazin-1-yl]phosphonic acid?

The InChIKey is KXYNGEUGYMDOTE-DBVREXLBSA-N. The full InChI is InChI=1S/C28H30N7O4P/c1-20-4-9-24(17-26(20)33-28-30-12-10-25(32-28)23-3-2-11-29-18-23)31-27(36)22-7-5-21(6-8-22)19-34-13-15-35(16-14-34)40(37,38)39/h2-12,17-18H,13-16,19H2,1H3,(H,31,36)(H,30,32,33)(H2,37,38,39)/i13D2,14D2,15D2,16D2.

What are the key properties of [2,2,3,3,5,5,6,6-octadeuterio-4-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]piperazin-1-yl]phosphonic acid?

[2,2,3,3,5,5,6,6-octadeuterio-4-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]piperazin-1-yl]phosphonic acid has a molecular weight of 567.62 g/mol, XLogP of 4.05, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2,2,3,3,5,5,6,6-octadeuterio-4-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]piperazin-1-yl]phosphonic acid is sourced from PubChem (CID 56962651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).