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

C19H24F3N9O — CID 46886964

About 3-methyl-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-methyl-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 46886964) has the molecular formula C19H24F3N9O and a molecular weight of 451.46 g/mol. Its IUPAC name is 3-methyl-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-methyl-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: 46886964
• Molecular Formula: C19H24F3N9O
• Molecular Weight: 451.46 g/mol
• Exact Mass: 451.21
• IUPAC Name: 3-methyl-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: Cc1nn(CCOCC(F)(F)F)c2c(Nc3ccncn3)nc(N3CCN[C@@H](C)C3)nc12
• InChI: InChI=1S/C19H24F3N9O/c1-12-9-30(6-5-24-12)18-27-15-13(2)29-31(7-8-32-10-19(20,21)22)16(15)17(28-18)26-14-3-4-23-11-25-14/h3-4,11-12,24H,5-10H2,1-2H3,(H,23,25,26,27,28)/t12-/m0/s1
• InChIKey: NXDWVPHCXAJSKA-LBPRGKRZSA-N
• XLogP: 2.05
• TPSA: 105.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.46
LogP ≤ 5	2.05
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-methyl-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-methyl-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 46886964) is 3-methyl-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-methyl-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-methyl-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 Cc1nn(CCOCC(F)(F)F)c2c(Nc3ccncn3)nc(N3CCN[C@@H](C)C3)nc12.

What is the InChIKey of 3-methyl-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 NXDWVPHCXAJSKA-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H24F3N9O/c1-12-9-30(6-5-24-12)18-27-15-13(2)29-31(7-8-32-10-19(20,21)22)16(15)17(28-18)26-14-3-4-23-11-25-14/h3-4,11-12,24H,5-10H2,1-2H3,(H,23,25,26,27,28)/t12-/m0/s1.

What are the key properties of 3-methyl-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-methyl-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 451.46 g/mol, XLogP of 2.05, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-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 46886964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).