1-[6-butan-2-yl-5-chloro-7-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]-1-methoxyethanol

C16H22ClF3N4O2 — CID 143095633

About 1-[6-butan-2-yl-5-chloro-7-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]-1-methoxyethanol

1-[6-butan-2-yl-5-chloro-7-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]-1-methoxyethanol (PubChem CID 143095633) has the molecular formula C16H22ClF3N4O2 and a molecular weight of 394.83 g/mol. Its IUPAC name is 1-[6-butan-2-yl-5-chloro-7-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]-1-methoxyethanol.

Molecular Properties

• Compound Name: 1-[6-butan-2-yl-5-chloro-7-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]-1-methoxyethanol
• PubChem CID: 143095633
• Molecular Formula: C16H22ClF3N4O2
• Molecular Weight: 394.83 g/mol
• Exact Mass: 394.14
• IUPAC Name: 1-[6-butan-2-yl-5-chloro-7-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]-1-methoxyethanol
• SMILES: CCC(C)c1c(Cl)nc2c(C(C)(O)OC)cnn2c1N[C@@H](C)C(F)(F)F
• InChI: InChI=1S/C16H22ClF3N4O2/c1-6-8(2)11-12(17)23-13-10(15(4,25)26-5)7-21-24(13)14(11)22-9(3)16(18,19)20/h7-9,22,25H,6H2,1-5H3/t8?,9-,15?/m0/s1
• InChIKey: VOIXTMRWAYEUHL-WWNCPBBQSA-N
• XLogP: 4.07
• TPSA: 71.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	394.83
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[6-butan-2-yl-5-chloro-7-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]-1-methoxyethanol?

The IUPAC name of 1-[6-butan-2-yl-5-chloro-7-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]-1-methoxyethanol (CID 143095633) is 1-[6-butan-2-yl-5-chloro-7-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]-1-methoxyethanol.

What is the SMILES notation for 1-[6-butan-2-yl-5-chloro-7-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]-1-methoxyethanol?

The canonical SMILES for 1-[6-butan-2-yl-5-chloro-7-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]-1-methoxyethanol is CCC(C)c1c(Cl)nc2c(C(C)(O)OC)cnn2c1N[C@@H](C)C(F)(F)F.

What is the InChIKey of 1-[6-butan-2-yl-5-chloro-7-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]-1-methoxyethanol?

The InChIKey is VOIXTMRWAYEUHL-WWNCPBBQSA-N. The full InChI is InChI=1S/C16H22ClF3N4O2/c1-6-8(2)11-12(17)23-13-10(15(4,25)26-5)7-21-24(13)14(11)22-9(3)16(18,19)20/h7-9,22,25H,6H2,1-5H3/t8?,9-,15?/m0/s1.

What are the key properties of 1-[6-butan-2-yl-5-chloro-7-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]-1-methoxyethanol?

1-[6-butan-2-yl-5-chloro-7-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]-1-methoxyethanol has a molecular weight of 394.83 g/mol, XLogP of 4.07, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-butan-2-yl-5-chloro-7-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]-1-methoxyethanol is sourced from PubChem (CID 143095633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).