5-[(3R)-3-ethylpiperazin-1-yl]-3-propan-2-yl-N-pyridin-2-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine

C23H31F3N8O — CID 69371174

About 5-[(3R)-3-ethylpiperazin-1-yl]-3-propan-2-yl-N-pyridin-2-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine

5-[(3R)-3-ethylpiperazin-1-yl]-3-propan-2-yl-N-pyridin-2-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine (PubChem CID 69371174) has the molecular formula C23H31F3N8O and a molecular weight of 492.55 g/mol. Its IUPAC name is 5-[(3R)-3-ethylpiperazin-1-yl]-3-propan-2-yl-N-pyridin-2-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine.

Molecular Properties

• Compound Name: 5-[(3R)-3-ethylpiperazin-1-yl]-3-propan-2-yl-N-pyridin-2-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine
• PubChem CID: 69371174
• Molecular Formula: C23H31F3N8O
• Molecular Weight: 492.55 g/mol
• Exact Mass: 492.26
• IUPAC Name: 5-[(3R)-3-ethylpiperazin-1-yl]-3-propan-2-yl-N-pyridin-2-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine
• SMILES: CC[C@@H]1CN(c2nc(Nc3ccccn3)c3c(n2)c(C(C)C)nn3CCOCC(F)(F)F)CCN1
• InChI: InChI=1S/C23H31F3N8O/c1-4-16-13-33(10-9-27-16)22-30-19-18(15(2)3)32-34(11-12-35-14-23(24,25)26)20(19)21(31-22)29-17-7-5-6-8-28-17/h5-8,15-16,27H,4,9-14H2,1-3H3,(H,28,29,30,31)/t16-/m1/s1
• InChIKey: IHOWNUUBNUEHAW-MRXNPFEDSA-N
• XLogP: 3.86
• TPSA: 93.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.55
LogP ≤ 5	3.86
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-[(3R)-3-ethylpiperazin-1-yl]-3-propan-2-yl-N-pyridin-2-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine?

The IUPAC name of 5-[(3R)-3-ethylpiperazin-1-yl]-3-propan-2-yl-N-pyridin-2-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine (CID 69371174) is 5-[(3R)-3-ethylpiperazin-1-yl]-3-propan-2-yl-N-pyridin-2-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine.

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

The canonical SMILES for 5-[(3R)-3-ethylpiperazin-1-yl]-3-propan-2-yl-N-pyridin-2-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine is CC[C@@H]1CN(c2nc(Nc3ccccn3)c3c(n2)c(C(C)C)nn3CCOCC(F)(F)F)CCN1.

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

The InChIKey is IHOWNUUBNUEHAW-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H31F3N8O/c1-4-16-13-33(10-9-27-16)22-30-19-18(15(2)3)32-34(11-12-35-14-23(24,25)26)20(19)21(31-22)29-17-7-5-6-8-28-17/h5-8,15-16,27H,4,9-14H2,1-3H3,(H,28,29,30,31)/t16-/m1/s1.

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

5-[(3R)-3-ethylpiperazin-1-yl]-3-propan-2-yl-N-pyridin-2-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine has a molecular weight of 492.55 g/mol, XLogP of 3.86, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3R)-3-ethylpiperazin-1-yl]-3-propan-2-yl-N-pyridin-2-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine is sourced from PubChem (CID 69371174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).