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

C22H29F3N8O — CID 91396466

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

5-[(3S)-3-ethylpiperazin-1-yl]-3-methyl-N-(5-methyl-2-pyridinyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine (PubChem CID 91396466) has the molecular formula C22H29F3N8O and a molecular weight of 478.52 g/mol. Its IUPAC name is 5-[(3S)-3-ethylpiperazin-1-yl]-3-methyl-N-(5-methyl-2-pyridinyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine.

Molecular Properties

• Compound Name: 5-[(3S)-3-ethylpiperazin-1-yl]-3-methyl-N-(5-methyl-2-pyridinyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine
• PubChem CID: 91396466
• Molecular Formula: C22H29F3N8O
• Molecular Weight: 478.52 g/mol
• Exact Mass: 478.24
• IUPAC Name: 5-[(3S)-3-ethylpiperazin-1-yl]-3-methyl-N-(5-methyl-2-pyridinyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine
• SMILES: CC[C@H]1CN(c2nc(Nc3ccc(C)cn3)c3c(n2)c(C)nn3CCOCC(F)(F)F)CCN1
• InChI: InChI=1S/C22H29F3N8O/c1-4-16-12-32(8-7-26-16)21-29-18-15(3)31-33(9-10-34-13-22(23,24)25)19(18)20(30-21)28-17-6-5-14(2)11-27-17/h5-6,11,16,26H,4,7-10,12-13H2,1-3H3,(H,27,28,29,30)/t16-/m0/s1
• InChIKey: XHIVDCTWVCFWLA-INIZCTEOSA-N
• XLogP: 3.35
• TPSA: 93.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.52
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-[(3S)-3-ethylpiperazin-1-yl]-3-methyl-N-(5-methyl-2-pyridinyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine (CID 91396466) is 5-[(3S)-3-ethylpiperazin-1-yl]-3-methyl-N-(5-methyl-2-pyridinyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine.

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

The canonical SMILES for 5-[(3S)-3-ethylpiperazin-1-yl]-3-methyl-N-(5-methyl-2-pyridinyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine is CC[C@H]1CN(c2nc(Nc3ccc(C)cn3)c3c(n2)c(C)nn3CCOCC(F)(F)F)CCN1.

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

The InChIKey is XHIVDCTWVCFWLA-INIZCTEOSA-N. The full InChI is InChI=1S/C22H29F3N8O/c1-4-16-12-32(8-7-26-16)21-29-18-15(3)31-33(9-10-34-13-22(23,24)25)19(18)20(30-21)28-17-6-5-14(2)11-27-17/h5-6,11,16,26H,4,7-10,12-13H2,1-3H3,(H,27,28,29,30)/t16-/m0/s1.

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

5-[(3S)-3-ethylpiperazin-1-yl]-3-methyl-N-(5-methyl-2-pyridinyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine has a molecular weight of 478.52 g/mol, XLogP of 3.35, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3S)-3-ethylpiperazin-1-yl]-3-methyl-N-(5-methyl-2-pyridinyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine is sourced from PubChem (CID 91396466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).