[1-[3-(ethoxymethyl)-7-(pyrimidin-4-ylamino)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-5-yl]piperidin-4-yl]methanol

C22H29F3N8O3 — CID 11562533

About [1-[3-(ethoxymethyl)-7-(pyrimidin-4-ylamino)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-5-yl]piperidin-4-yl]methanol

[1-[3-(ethoxymethyl)-7-(pyrimidin-4-ylamino)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-5-yl]piperidin-4-yl]methanol (PubChem CID 11562533) has the molecular formula C22H29F3N8O3 and a molecular weight of 510.52 g/mol. Its IUPAC name is [1-[3-(ethoxymethyl)-7-(pyrimidin-4-ylamino)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-5-yl]piperidin-4-yl]methanol.

Molecular Properties

• Compound Name: [1-[3-(ethoxymethyl)-7-(pyrimidin-4-ylamino)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-5-yl]piperidin-4-yl]methanol
• PubChem CID: 11562533
• Molecular Formula: C22H29F3N8O3
• Molecular Weight: 510.52 g/mol
• Exact Mass: 510.23
• IUPAC Name: [1-[3-(ethoxymethyl)-7-(pyrimidin-4-ylamino)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-5-yl]piperidin-4-yl]methanol
• SMILES: CCOCc1nn(CCOCC(F)(F)F)c2c(Nc3ccncn3)nc(N3CCC(CO)CC3)nc12
• InChI: InChI=1S/C22H29F3N8O3/c1-2-35-12-16-18-19(33(31-16)9-10-36-13-22(23,24)25)20(28-17-3-6-26-14-27-17)30-21(29-18)32-7-4-15(11-34)5-8-32/h3,6,14-15,34H,2,4-5,7-13H2,1H3,(H,26,27,28,29,30)
• InChIKey: ZIBYFQDGCJGZGL-UHFFFAOYSA-N
• XLogP: 2.68
• TPSA: 123.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.52
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[3-(ethoxymethyl)-7-(pyrimidin-4-ylamino)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-5-yl]piperidin-4-yl]methanol?

The IUPAC name of [1-[3-(ethoxymethyl)-7-(pyrimidin-4-ylamino)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-5-yl]piperidin-4-yl]methanol (CID 11562533) is [1-[3-(ethoxymethyl)-7-(pyrimidin-4-ylamino)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-5-yl]piperidin-4-yl]methanol.

What is the SMILES notation for [1-[3-(ethoxymethyl)-7-(pyrimidin-4-ylamino)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-5-yl]piperidin-4-yl]methanol?

The canonical SMILES for [1-[3-(ethoxymethyl)-7-(pyrimidin-4-ylamino)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-5-yl]piperidin-4-yl]methanol is CCOCc1nn(CCOCC(F)(F)F)c2c(Nc3ccncn3)nc(N3CCC(CO)CC3)nc12.

What is the InChIKey of [1-[3-(ethoxymethyl)-7-(pyrimidin-4-ylamino)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-5-yl]piperidin-4-yl]methanol?

The InChIKey is ZIBYFQDGCJGZGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F3N8O3/c1-2-35-12-16-18-19(33(31-16)9-10-36-13-22(23,24)25)20(28-17-3-6-26-14-27-17)30-21(29-18)32-7-4-15(11-34)5-8-32/h3,6,14-15,34H,2,4-5,7-13H2,1H3,(H,26,27,28,29,30).

What are the key properties of [1-[3-(ethoxymethyl)-7-(pyrimidin-4-ylamino)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-5-yl]piperidin-4-yl]methanol?

[1-[3-(ethoxymethyl)-7-(pyrimidin-4-ylamino)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-5-yl]piperidin-4-yl]methanol has a molecular weight of 510.52 g/mol, XLogP of 2.68, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[3-(ethoxymethyl)-7-(pyrimidin-4-ylamino)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-5-yl]piperidin-4-yl]methanol is sourced from PubChem (CID 11562533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).