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

C24H28F2N6O2 — CID 158131364

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

N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(3-methoxy-3-methylbutoxy)-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrimidin-4-amine;molecular hydrogen (PubChem CID 158131364) has the molecular formula C24H28F2N6O2 and a molecular weight of 470.52 g/mol. Its IUPAC name is N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(3-methoxy-3-methylbutoxy)-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrimidin-4-amine;molecular hydrogen.

Molecular Properties

• Compound Name: N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(3-methoxy-3-methylbutoxy)-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrimidin-4-amine;molecular hydrogen
• PubChem CID: 158131364
• Molecular Formula: C24H28F2N6O2
• Molecular Weight: 470.52 g/mol
• Exact Mass: 470.22
• IUPAC Name: N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(3-methoxy-3-methylbutoxy)-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrimidin-4-amine;molecular hydrogen
• SMILES: COC(C)(C)CCOc1nc(N[C@@H](C)c2ccc(F)cc2F)cc(-c2cnn3cccnc23)n1.[H][H]
• InChI: InChI=1S/C24H26F2N6O2.H2/c1-15(17-7-6-16(25)12-19(17)26)29-21-13-20(18-14-28-32-10-5-9-27-22(18)32)30-23(31-21)34-11-8-24(2,3)33-4;/h5-7,9-10,12-15H,8,11H2,1-4H3,(H,29,30,31);1H/t15-;/m0./s1
• InChIKey: FSUUFBUUBJRVDW-RSAXXLAASA-N
• XLogP: 5.08
• TPSA: 86.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.52
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(3-methoxy-3-methylbutoxy)-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrimidin-4-amine;molecular hydrogen (CID 158131364) is N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(3-methoxy-3-methylbutoxy)-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrimidin-4-amine;molecular hydrogen.

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

The canonical SMILES for N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(3-methoxy-3-methylbutoxy)-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrimidin-4-amine;molecular hydrogen is COC(C)(C)CCOc1nc(N[C@@H](C)c2ccc(F)cc2F)cc(-c2cnn3cccnc23)n1.[H][H].

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

The InChIKey is FSUUFBUUBJRVDW-RSAXXLAASA-N. The full InChI is InChI=1S/C24H26F2N6O2.H2/c1-15(17-7-6-16(25)12-19(17)26)29-21-13-20(18-14-28-32-10-5-9-27-22(18)32)30-23(31-21)34-11-8-24(2,3)33-4;/h5-7,9-10,12-15H,8,11H2,1-4H3,(H,29,30,31);1H/t15-;/m0./s1.

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

N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(3-methoxy-3-methylbutoxy)-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrimidin-4-amine;molecular hydrogen has a molecular weight of 470.52 g/mol, XLogP of 5.08, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(3-methoxy-3-methylbutoxy)-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrimidin-4-amine;molecular hydrogen is sourced from PubChem (CID 158131364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).