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

C21H28F3N9O2 — CID 11605663

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

3-(ethoxymethyl)-5-[(3S)-3-methylpiperazin-1-yl]-N-pyrimidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine (PubChem CID 11605663) has the molecular formula C21H28F3N9O2 and a molecular weight of 495.51 g/mol. Its IUPAC name is 3-(ethoxymethyl)-5-[(3S)-3-methylpiperazin-1-yl]-N-pyrimidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine.

Molecular Properties

• Compound Name: 3-(ethoxymethyl)-5-[(3S)-3-methylpiperazin-1-yl]-N-pyrimidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine
• PubChem CID: 11605663
• Molecular Formula: C21H28F3N9O2
• Molecular Weight: 495.51 g/mol
• Exact Mass: 495.23
• IUPAC Name: 3-(ethoxymethyl)-5-[(3S)-3-methylpiperazin-1-yl]-N-pyrimidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine
• SMILES: CCOCc1nn(CCOCC(F)(F)F)c2c(Nc3ccncn3)nc(N3CCN[C@@H](C)C3)nc12
• InChI: InChI=1S/C21H28F3N9O2/c1-3-34-11-15-17-18(33(31-15)8-9-35-12-21(22,23)24)19(28-16-4-5-25-13-27-16)30-20(29-17)32-7-6-26-14(2)10-32/h4-5,13-14,26H,3,6-12H2,1-2H3,(H,25,27,28,29,30)/t14-/m0/s1
• InChIKey: NCENXCHGKZMDMX-AWEZNQCLSA-N
• XLogP: 2.27
• TPSA: 115.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.51
LogP ≤ 5	2.27
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 3-(ethoxymethyl)-5-[(3S)-3-methylpiperazin-1-yl]-N-pyrimidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine?

The IUPAC name of 3-(ethoxymethyl)-5-[(3S)-3-methylpiperazin-1-yl]-N-pyrimidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine (CID 11605663) is 3-(ethoxymethyl)-5-[(3S)-3-methylpiperazin-1-yl]-N-pyrimidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine.

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

The canonical SMILES for 3-(ethoxymethyl)-5-[(3S)-3-methylpiperazin-1-yl]-N-pyrimidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine is CCOCc1nn(CCOCC(F)(F)F)c2c(Nc3ccncn3)nc(N3CCN[C@@H](C)C3)nc12.

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

The InChIKey is NCENXCHGKZMDMX-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H28F3N9O2/c1-3-34-11-15-17-18(33(31-15)8-9-35-12-21(22,23)24)19(28-16-4-5-25-13-27-16)30-20(29-17)32-7-6-26-14(2)10-32/h4-5,13-14,26H,3,6-12H2,1-2H3,(H,25,27,28,29,30)/t14-/m0/s1.

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

3-(ethoxymethyl)-5-[(3S)-3-methylpiperazin-1-yl]-N-pyrimidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine has a molecular weight of 495.51 g/mol, XLogP of 2.27, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(ethoxymethyl)-5-[(3S)-3-methylpiperazin-1-yl]-N-pyrimidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine is sourced from PubChem (CID 11605663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).