[3-[[6-[[6-[[4-(3-bromopropoxy)phenyl]methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carbonyl]amino]-2,2-dimethylpropyl]carbamic acid

C28H33BrF3N7O5 — CID 89457270

About [3-[[6-[[6-[[4-(3-bromopropoxy)phenyl]methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carbonyl]amino]-2,2-dimethylpropyl]carbamic acid

[3-[[6-[[6-[[4-(3-bromopropoxy)phenyl]methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carbonyl]amino]-2,2-dimethylpropyl]carbamic acid (PubChem CID 89457270) has the molecular formula C28H33BrF3N7O5 and a molecular weight of 684.51 g/mol. Its IUPAC name is [3-[[6-[[6-[[4-(3-bromopropoxy)phenyl]methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carbonyl]amino]-2,2-dimethylpropyl]carbamic acid.

Molecular Properties

• Compound Name: [3-[[6-[[6-[[4-(3-bromopropoxy)phenyl]methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carbonyl]amino]-2,2-dimethylpropyl]carbamic acid
• PubChem CID: 89457270
• Molecular Formula: C28H33BrF3N7O5
• Molecular Weight: 684.51 g/mol
• Exact Mass: 683.17
• IUPAC Name: [3-[[6-[[6-[[4-(3-bromopropoxy)phenyl]methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carbonyl]amino]-2,2-dimethylpropyl]carbamic acid
• SMILES: CC(C)(CNC(=O)O)CNC(=O)c1ccc(Nc2cc(NCc3ccc(OCCCBr)cc3)nc(OCC(F)(F)F)n2)nc1
• InChI: InChI=1S/C28H33BrF3N7O5/c1-27(2,16-36-26(41)42)15-35-24(40)19-6-9-21(34-14-19)37-23-12-22(38-25(39-23)44-17-28(30,31)32)33-13-18-4-7-20(8-5-18)43-11-3-10-29/h4-9,12,14,36H,3,10-11,13,15-17H2,1-2H3,(H,35,40)(H,41,42)(H2,33,34,37,38,39)
• InChIKey: NNCVXAMNYGVTDG-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 159.62 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.51
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[[6-[[6-[[4-(3-bromopropoxy)phenyl]methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carbonyl]amino]-2,2-dimethylpropyl]carbamic acid?

The IUPAC name of [3-[[6-[[6-[[4-(3-bromopropoxy)phenyl]methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carbonyl]amino]-2,2-dimethylpropyl]carbamic acid (CID 89457270) is [3-[[6-[[6-[[4-(3-bromopropoxy)phenyl]methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carbonyl]amino]-2,2-dimethylpropyl]carbamic acid.

What is the SMILES notation for [3-[[6-[[6-[[4-(3-bromopropoxy)phenyl]methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carbonyl]amino]-2,2-dimethylpropyl]carbamic acid?

The canonical SMILES for [3-[[6-[[6-[[4-(3-bromopropoxy)phenyl]methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carbonyl]amino]-2,2-dimethylpropyl]carbamic acid is CC(C)(CNC(=O)O)CNC(=O)c1ccc(Nc2cc(NCc3ccc(OCCCBr)cc3)nc(OCC(F)(F)F)n2)nc1.

What is the InChIKey of [3-[[6-[[6-[[4-(3-bromopropoxy)phenyl]methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carbonyl]amino]-2,2-dimethylpropyl]carbamic acid?

The InChIKey is NNCVXAMNYGVTDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33BrF3N7O5/c1-27(2,16-36-26(41)42)15-35-24(40)19-6-9-21(34-14-19)37-23-12-22(38-25(39-23)44-17-28(30,31)32)33-13-18-4-7-20(8-5-18)43-11-3-10-29/h4-9,12,14,36H,3,10-11,13,15-17H2,1-2H3,(H,35,40)(H,41,42)(H2,33,34,37,38,39).

What are the key properties of [3-[[6-[[6-[[4-(3-bromopropoxy)phenyl]methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carbonyl]amino]-2,2-dimethylpropyl]carbamic acid?

[3-[[6-[[6-[[4-(3-bromopropoxy)phenyl]methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carbonyl]amino]-2,2-dimethylpropyl]carbamic acid has a molecular weight of 684.51 g/mol, XLogP of 5.36, 16 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[6-[[6-[[4-(3-bromopropoxy)phenyl]methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carbonyl]amino]-2,2-dimethylpropyl]carbamic acid is sourced from PubChem (CID 89457270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).