3-(methoxymethyl)-5-[(3R)-3-methylpiperazin-1-yl]-N-(6-methyl-2-pyridinyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine

C22H29F3N8O2 — CID 11260436

About 3-(methoxymethyl)-5-[(3R)-3-methylpiperazin-1-yl]-N-(6-methyl-2-pyridinyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine

3-(methoxymethyl)-5-[(3R)-3-methylpiperazin-1-yl]-N-(6-methyl-2-pyridinyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine (PubChem CID 11260436) has the molecular formula C22H29F3N8O2 and a molecular weight of 494.52 g/mol. Its IUPAC name is 3-(methoxymethyl)-5-[(3R)-3-methylpiperazin-1-yl]-N-(6-methyl-2-pyridinyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine.

Molecular Properties

• Compound Name: 3-(methoxymethyl)-5-[(3R)-3-methylpiperazin-1-yl]-N-(6-methyl-2-pyridinyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine
• PubChem CID: 11260436
• Molecular Formula: C22H29F3N8O2
• Molecular Weight: 494.52 g/mol
• Exact Mass: 494.24
• IUPAC Name: 3-(methoxymethyl)-5-[(3R)-3-methylpiperazin-1-yl]-N-(6-methyl-2-pyridinyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine
• SMILES: COCc1nn(CCOCC(F)(F)F)c2c(Nc3cccc(C)n3)nc(N3CCN[C@H](C)C3)nc12
• InChI: InChI=1S/C22H29F3N8O2/c1-14-5-4-6-17(27-14)28-20-19-18(29-21(30-20)32-8-7-26-15(2)11-32)16(12-34-3)31-33(19)9-10-35-13-22(23,24)25/h4-6,15,26H,7-13H2,1-3H3,(H,27,28,29,30)/t15-/m1/s1
• InChIKey: LZTDBRKUTFLQML-OAHLLOKOSA-N
• XLogP: 2.80
• TPSA: 102.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.52
LogP ≤ 5	2.80
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-(methoxymethyl)-5-[(3R)-3-methylpiperazin-1-yl]-N-(6-methyl-2-pyridinyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine?

The IUPAC name of 3-(methoxymethyl)-5-[(3R)-3-methylpiperazin-1-yl]-N-(6-methyl-2-pyridinyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine (CID 11260436) is 3-(methoxymethyl)-5-[(3R)-3-methylpiperazin-1-yl]-N-(6-methyl-2-pyridinyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine.

What is the SMILES notation for 3-(methoxymethyl)-5-[(3R)-3-methylpiperazin-1-yl]-N-(6-methyl-2-pyridinyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine?

The canonical SMILES for 3-(methoxymethyl)-5-[(3R)-3-methylpiperazin-1-yl]-N-(6-methyl-2-pyridinyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine is COCc1nn(CCOCC(F)(F)F)c2c(Nc3cccc(C)n3)nc(N3CCN[C@H](C)C3)nc12.

What is the InChIKey of 3-(methoxymethyl)-5-[(3R)-3-methylpiperazin-1-yl]-N-(6-methyl-2-pyridinyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine?

The InChIKey is LZTDBRKUTFLQML-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H29F3N8O2/c1-14-5-4-6-17(27-14)28-20-19-18(29-21(30-20)32-8-7-26-15(2)11-32)16(12-34-3)31-33(19)9-10-35-13-22(23,24)25/h4-6,15,26H,7-13H2,1-3H3,(H,27,28,29,30)/t15-/m1/s1.

What are the key properties of 3-(methoxymethyl)-5-[(3R)-3-methylpiperazin-1-yl]-N-(6-methyl-2-pyridinyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine?

3-(methoxymethyl)-5-[(3R)-3-methylpiperazin-1-yl]-N-(6-methyl-2-pyridinyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine has a molecular weight of 494.52 g/mol, XLogP of 2.80, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(methoxymethyl)-5-[(3R)-3-methylpiperazin-1-yl]-N-(6-methyl-2-pyridinyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine is sourced from PubChem (CID 11260436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).