3-(ethoxymethyl)-5-[(3R)-3-methylpiperazin-1-yl]-N-(4-methyl-2-pyridinyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine

C23H31F3N8O2 — CID 11295139

About 3-(ethoxymethyl)-5-[(3R)-3-methylpiperazin-1-yl]-N-(4-methyl-2-pyridinyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine

3-(ethoxymethyl)-5-[(3R)-3-methylpiperazin-1-yl]-N-(4-methyl-2-pyridinyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine (PubChem CID 11295139) has the molecular formula C23H31F3N8O2 and a molecular weight of 508.55 g/mol. Its IUPAC name is 3-(ethoxymethyl)-5-[(3R)-3-methylpiperazin-1-yl]-N-(4-methyl-2-pyridinyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine.

Molecular Properties

• Compound Name: 3-(ethoxymethyl)-5-[(3R)-3-methylpiperazin-1-yl]-N-(4-methyl-2-pyridinyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine
• PubChem CID: 11295139
• Molecular Formula: C23H31F3N8O2
• Molecular Weight: 508.55 g/mol
• Exact Mass: 508.25
• IUPAC Name: 3-(ethoxymethyl)-5-[(3R)-3-methylpiperazin-1-yl]-N-(4-methyl-2-pyridinyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine
• SMILES: CCOCc1nn(CCOCC(F)(F)F)c2c(Nc3cc(C)ccn3)nc(N3CCN[C@H](C)C3)nc12
• InChI: InChI=1S/C23H31F3N8O2/c1-4-35-13-17-19-20(34(32-17)9-10-36-14-23(24,25)26)21(29-18-11-15(2)5-6-28-18)31-22(30-19)33-8-7-27-16(3)12-33/h5-6,11,16,27H,4,7-10,12-14H2,1-3H3,(H,28,29,30,31)/t16-/m1/s1
• InChIKey: LRCVJJNESBPHIJ-MRXNPFEDSA-N
• XLogP: 3.19
• TPSA: 102.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.55
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(ethoxymethyl)-5-[(3R)-3-methylpiperazin-1-yl]-N-(4-methyl-2-pyridinyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine?

The IUPAC name of 3-(ethoxymethyl)-5-[(3R)-3-methylpiperazin-1-yl]-N-(4-methyl-2-pyridinyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine (CID 11295139) is 3-(ethoxymethyl)-5-[(3R)-3-methylpiperazin-1-yl]-N-(4-methyl-2-pyridinyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine.

What is the SMILES notation for 3-(ethoxymethyl)-5-[(3R)-3-methylpiperazin-1-yl]-N-(4-methyl-2-pyridinyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine?

The canonical SMILES for 3-(ethoxymethyl)-5-[(3R)-3-methylpiperazin-1-yl]-N-(4-methyl-2-pyridinyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine is CCOCc1nn(CCOCC(F)(F)F)c2c(Nc3cc(C)ccn3)nc(N3CCN[C@H](C)C3)nc12.

What is the InChIKey of 3-(ethoxymethyl)-5-[(3R)-3-methylpiperazin-1-yl]-N-(4-methyl-2-pyridinyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine?

The InChIKey is LRCVJJNESBPHIJ-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H31F3N8O2/c1-4-35-13-17-19-20(34(32-17)9-10-36-14-23(24,25)26)21(29-18-11-15(2)5-6-28-18)31-22(30-19)33-8-7-27-16(3)12-33/h5-6,11,16,27H,4,7-10,12-14H2,1-3H3,(H,28,29,30,31)/t16-/m1/s1.

What are the key properties of 3-(ethoxymethyl)-5-[(3R)-3-methylpiperazin-1-yl]-N-(4-methyl-2-pyridinyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine?

3-(ethoxymethyl)-5-[(3R)-3-methylpiperazin-1-yl]-N-(4-methyl-2-pyridinyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine has a molecular weight of 508.55 g/mol, XLogP of 3.19, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(ethoxymethyl)-5-[(3R)-3-methylpiperazin-1-yl]-N-(4-methyl-2-pyridinyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine is sourced from PubChem (CID 11295139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).