2-[2-(tert-butylamino)ethoxy]-N-[(1S)-1-(2,4-difluorophenyl)ethyl]-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrimidin-4-amine;molecular hydrogen

C24H31F2N7O — CID 158779463

About 2-[2-(tert-butylamino)ethoxy]-N-[(1S)-1-(2,4-difluorophenyl)ethyl]-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrimidin-4-amine;molecular hydrogen

2-[2-(tert-butylamino)ethoxy]-N-[(1S)-1-(2,4-difluorophenyl)ethyl]-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrimidin-4-amine;molecular hydrogen (PubChem CID 158779463) has the molecular formula C24H31F2N7O and a molecular weight of 471.56 g/mol. Its IUPAC name is 2-[2-(tert-butylamino)ethoxy]-N-[(1S)-1-(2,4-difluorophenyl)ethyl]-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrimidin-4-amine;molecular hydrogen.

Molecular Properties

• Compound Name: 2-[2-(tert-butylamino)ethoxy]-N-[(1S)-1-(2,4-difluorophenyl)ethyl]-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrimidin-4-amine;molecular hydrogen
• PubChem CID: 158779463
• Molecular Formula: C24H31F2N7O
• Molecular Weight: 471.56 g/mol
• Exact Mass: 471.26
• IUPAC Name: 2-[2-(tert-butylamino)ethoxy]-N-[(1S)-1-(2,4-difluorophenyl)ethyl]-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrimidin-4-amine;molecular hydrogen
• SMILES: C[C@H](Nc1cc(-c2cnn3cccnc23)nc(OCCNC(C)(C)C)n1)c1ccc(F)cc1F.[H][H].[H][H]
• InChI: InChI=1S/C24H27F2N7O.2H2/c1-15(17-7-6-16(25)12-19(17)26)30-21-13-20(18-14-29-33-10-5-8-27-22(18)33)31-23(32-21)34-11-9-28-24(2,3)4;;/h5-8,10,12-15,28H,9,11H2,1-4H3,(H,30,31,32);2*1H/t15-;;/m0../s1
• InChIKey: IQWQNKTUIQRIQO-CKUXDGONSA-N
• XLogP: 4.90
• TPSA: 89.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.56
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-(tert-butylamino)ethoxy]-N-[(1S)-1-(2,4-difluorophenyl)ethyl]-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrimidin-4-amine;molecular hydrogen?

The IUPAC name of 2-[2-(tert-butylamino)ethoxy]-N-[(1S)-1-(2,4-difluorophenyl)ethyl]-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrimidin-4-amine;molecular hydrogen (CID 158779463) is 2-[2-(tert-butylamino)ethoxy]-N-[(1S)-1-(2,4-difluorophenyl)ethyl]-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrimidin-4-amine;molecular hydrogen.

What is the SMILES notation for 2-[2-(tert-butylamino)ethoxy]-N-[(1S)-1-(2,4-difluorophenyl)ethyl]-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrimidin-4-amine;molecular hydrogen?

The canonical SMILES for 2-[2-(tert-butylamino)ethoxy]-N-[(1S)-1-(2,4-difluorophenyl)ethyl]-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrimidin-4-amine;molecular hydrogen is C[C@H](Nc1cc(-c2cnn3cccnc23)nc(OCCNC(C)(C)C)n1)c1ccc(F)cc1F.[H][H].[H][H].

What is the InChIKey of 2-[2-(tert-butylamino)ethoxy]-N-[(1S)-1-(2,4-difluorophenyl)ethyl]-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrimidin-4-amine;molecular hydrogen?

The InChIKey is IQWQNKTUIQRIQO-CKUXDGONSA-N. The full InChI is InChI=1S/C24H27F2N7O.2H2/c1-15(17-7-6-16(25)12-19(17)26)30-21-13-20(18-14-29-33-10-5-8-27-22(18)33)31-23(32-21)34-11-9-28-24(2,3)4;;/h5-8,10,12-15,28H,9,11H2,1-4H3,(H,30,31,32);2*1H/t15-;;/m0../s1.

What are the key properties of 2-[2-(tert-butylamino)ethoxy]-N-[(1S)-1-(2,4-difluorophenyl)ethyl]-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrimidin-4-amine;molecular hydrogen?

2-[2-(tert-butylamino)ethoxy]-N-[(1S)-1-(2,4-difluorophenyl)ethyl]-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrimidin-4-amine;molecular hydrogen has a molecular weight of 471.56 g/mol, XLogP of 4.90, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(tert-butylamino)ethoxy]-N-[(1S)-1-(2,4-difluorophenyl)ethyl]-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrimidin-4-amine;molecular hydrogen is sourced from PubChem (CID 158779463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).