tert-butyl 4-[1-[2-amino-4-[[5-bromo-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]piperazine-1-carboxylate

C32H44BrN8O3P — CID 176856611

About tert-butyl 4-[1-[2-amino-4-[[5-bromo-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]piperazine-1-carboxylate

tert-butyl 4-[1-[2-amino-4-[[5-bromo-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]piperazine-1-carboxylate (PubChem CID 176856611) has the molecular formula C32H44BrN8O3P and a molecular weight of 699.64 g/mol. Its IUPAC name is tert-butyl 4-[1-[2-amino-4-[[5-bromo-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[1-[2-amino-4-[[5-bromo-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]piperazine-1-carboxylate
• PubChem CID: 176856611
• Molecular Formula: C32H44BrN8O3P
• Molecular Weight: 699.64 g/mol
• Exact Mass: 698.25
• IUPAC Name: tert-butyl 4-[1-[2-amino-4-[[5-bromo-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]piperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCN(C2CCN(c3ccc(Nc4ncc(Br)c(Nc5ccccc5P(C)(C)=O)n4)cc3N)CC2)CC1
• InChI: InChI=1S/C32H44BrN8O3P/c1-32(2,3)44-31(42)41-18-16-39(17-19-41)23-12-14-40(15-13-23)27-11-10-22(20-25(27)34)36-30-35-21-24(33)29(38-30)37-26-8-6-7-9-28(26)45(4,5)43/h6-11,20-21,23H,12-19,34H2,1-5H3,(H2,35,36,37,38)
• InChIKey: AWLRRKZHIWMYTG-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 128.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.64
LogP ≤ 5	6.08
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'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-[2-amino-4-[[5-bromo-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[1-[2-amino-4-[[5-bromo-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]piperazine-1-carboxylate (CID 176856611) is tert-butyl 4-[1-[2-amino-4-[[5-bromo-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[1-[2-amino-4-[[5-bromo-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[1-[2-amino-4-[[5-bromo-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C2CCN(c3ccc(Nc4ncc(Br)c(Nc5ccccc5P(C)(C)=O)n4)cc3N)CC2)CC1.

What is the InChIKey of tert-butyl 4-[1-[2-amino-4-[[5-bromo-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]piperazine-1-carboxylate?

The InChIKey is AWLRRKZHIWMYTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44BrN8O3P/c1-32(2,3)44-31(42)41-18-16-39(17-19-41)23-12-14-40(15-13-23)27-11-10-22(20-25(27)34)36-30-35-21-24(33)29(38-30)37-26-8-6-7-9-28(26)45(4,5)43/h6-11,20-21,23H,12-19,34H2,1-5H3,(H2,35,36,37,38).

What are the key properties of tert-butyl 4-[1-[2-amino-4-[[5-bromo-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]piperazine-1-carboxylate?

tert-butyl 4-[1-[2-amino-4-[[5-bromo-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]piperazine-1-carboxylate has a molecular weight of 699.64 g/mol, XLogP of 6.08, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[1-[2-amino-4-[[5-bromo-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 176856611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).