1,1,1-trifluoro-2-[3-[2-[1-[fluoro(methyl)amino]pentan-2-ylamino]pyrimidin-4-yl]-7-methoxyimidazo[1,2-a]pyridin-6-yl]propan-2-ol

C21H26F4N6O2 — CID 167449990

About 1,1,1-trifluoro-2-[3-[2-[1-[fluoro(methyl)amino]pentan-2-ylamino]pyrimidin-4-yl]-7-methoxyimidazo[1,2-a]pyridin-6-yl]propan-2-ol

1,1,1-trifluoro-2-[3-[2-[1-[fluoro(methyl)amino]pentan-2-ylamino]pyrimidin-4-yl]-7-methoxyimidazo[1,2-a]pyridin-6-yl]propan-2-ol (PubChem CID 167449990) has the molecular formula C21H26F4N6O2 and a molecular weight of 470.47 g/mol. Its IUPAC name is 1,1,1-trifluoro-2-[3-[2-[1-[fluoro(methyl)amino]pentan-2-ylamino]pyrimidin-4-yl]-7-methoxyimidazo[1,2-a]pyridin-6-yl]propan-2-ol.

Molecular Properties

• Compound Name: 1,1,1-trifluoro-2-[3-[2-[1-[fluoro(methyl)amino]pentan-2-ylamino]pyrimidin-4-yl]-7-methoxyimidazo[1,2-a]pyridin-6-yl]propan-2-ol
• PubChem CID: 167449990
• Molecular Formula: C21H26F4N6O2
• Molecular Weight: 470.47 g/mol
• Exact Mass: 470.21
• IUPAC Name: 1,1,1-trifluoro-2-[3-[2-[1-[fluoro(methyl)amino]pentan-2-ylamino]pyrimidin-4-yl]-7-methoxyimidazo[1,2-a]pyridin-6-yl]propan-2-ol
• SMILES: CCCC(CN(C)F)Nc1nccc(-c2cnc3cc(OC)c(C(C)(O)C(F)(F)F)cn23)n1
• InChI: InChI=1S/C21H26F4N6O2/c1-5-6-13(11-30(3)25)28-19-26-8-7-15(29-19)16-10-27-18-9-17(33-4)14(12-31(16)18)20(2,32)21(22,23)24/h7-10,12-13,32H,5-6,11H2,1-4H3,(H,26,28,29)
• InChIKey: BBOHFPGVZUVJRS-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 87.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.47
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-2-[3-[2-[1-[fluoro(methyl)amino]pentan-2-ylamino]pyrimidin-4-yl]-7-methoxyimidazo[1,2-a]pyridin-6-yl]propan-2-ol?

The IUPAC name of 1,1,1-trifluoro-2-[3-[2-[1-[fluoro(methyl)amino]pentan-2-ylamino]pyrimidin-4-yl]-7-methoxyimidazo[1,2-a]pyridin-6-yl]propan-2-ol (CID 167449990) is 1,1,1-trifluoro-2-[3-[2-[1-[fluoro(methyl)amino]pentan-2-ylamino]pyrimidin-4-yl]-7-methoxyimidazo[1,2-a]pyridin-6-yl]propan-2-ol.

What is the SMILES notation for 1,1,1-trifluoro-2-[3-[2-[1-[fluoro(methyl)amino]pentan-2-ylamino]pyrimidin-4-yl]-7-methoxyimidazo[1,2-a]pyridin-6-yl]propan-2-ol?

The canonical SMILES for 1,1,1-trifluoro-2-[3-[2-[1-[fluoro(methyl)amino]pentan-2-ylamino]pyrimidin-4-yl]-7-methoxyimidazo[1,2-a]pyridin-6-yl]propan-2-ol is CCCC(CN(C)F)Nc1nccc(-c2cnc3cc(OC)c(C(C)(O)C(F)(F)F)cn23)n1.

What is the InChIKey of 1,1,1-trifluoro-2-[3-[2-[1-[fluoro(methyl)amino]pentan-2-ylamino]pyrimidin-4-yl]-7-methoxyimidazo[1,2-a]pyridin-6-yl]propan-2-ol?

The InChIKey is BBOHFPGVZUVJRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F4N6O2/c1-5-6-13(11-30(3)25)28-19-26-8-7-15(29-19)16-10-27-18-9-17(33-4)14(12-31(16)18)20(2,32)21(22,23)24/h7-10,12-13,32H,5-6,11H2,1-4H3,(H,26,28,29).

What are the key properties of 1,1,1-trifluoro-2-[3-[2-[1-[fluoro(methyl)amino]pentan-2-ylamino]pyrimidin-4-yl]-7-methoxyimidazo[1,2-a]pyridin-6-yl]propan-2-ol?

1,1,1-trifluoro-2-[3-[2-[1-[fluoro(methyl)amino]pentan-2-ylamino]pyrimidin-4-yl]-7-methoxyimidazo[1,2-a]pyridin-6-yl]propan-2-ol has a molecular weight of 470.47 g/mol, XLogP of 3.97, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,1-trifluoro-2-[3-[2-[1-[fluoro(methyl)amino]pentan-2-ylamino]pyrimidin-4-yl]-7-methoxyimidazo[1,2-a]pyridin-6-yl]propan-2-ol is sourced from PubChem (CID 167449990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).