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

C19H24F3N9O — CID 69368509

IUPAC5-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-N-pyrimidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine
SMILESC[C@@H]1CN(c2nc(Nc3ccncn3)c3c(cnn3CCOCC(F)(F)F)n2)C[C@@H](C)N1
InChIInChI=1S/C19H24F3N9O/c1-12-8-30(9-13(2)26-12)18-27-14-7-25-31(5-6-32-10-19(20,21)22)16(14)17(29-18)28-15-3-4-23-11-24-15/h3-4,7,11-13,26H,5-6,8-10H2,1-2H3,(H,23,24,27,28,29)/t12-,13-/m1/s1
InChIKeyQZCKTAQFKXVNBU-CHWSQXEVSA-N
MW451.46 g/mol
LogP2.13
Rot. Bonds7

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

5-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-N-pyrimidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine (PubChem CID 69368509) has the molecular formula C19H24F3N9O and a molecular weight of 451.46 g/mol. Its IUPAC name is 5-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-N-pyrimidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine.

Molecular Properties

Compound Name5-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-N-pyrimidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine
PubChem CID69368509
Molecular FormulaC19H24F3N9O
Molecular Weight451.46 g/mol
Exact Mass451.21
IUPAC Name5-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-N-pyrimidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine
SMILESC[C@@H]1CN(c2nc(Nc3ccncn3)c3c(cnn3CCOCC(F)(F)F)n2)C[C@@H](C)N1
InChIInChI=1S/C19H24F3N9O/c1-12-8-30(9-13(2)26-12)18-27-14-7-25-31(5-6-32-10-19(20,21)22)16(14)17(29-18)28-15-3-4-23-11-24-15/h3-4,7,11-13,26H,5-6,8-10H2,1-2H3,(H,23,24,27,28,29)/t12-,13-/m1/s1
InChIKeyQZCKTAQFKXVNBU-CHWSQXEVSA-N
XLogP2.13
TPSA105.91 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.46
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-N-pyrimidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine?
The IUPAC name of 5-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-N-pyrimidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine (CID 69368509) is 5-[(3R,5R)-3,5-dimethylpiperazin-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 5-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-N-pyrimidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine?
The canonical SMILES for 5-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-N-pyrimidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine is C[C@@H]1CN(c2nc(Nc3ccncn3)c3c(cnn3CCOCC(F)(F)F)n2)C[C@@H](C)N1.
What is the InChIKey of 5-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-N-pyrimidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine?
The InChIKey is QZCKTAQFKXVNBU-CHWSQXEVSA-N. The full InChI is InChI=1S/C19H24F3N9O/c1-12-8-30(9-13(2)26-12)18-27-14-7-25-31(5-6-32-10-19(20,21)22)16(14)17(29-18)28-15-3-4-23-11-24-15/h3-4,7,11-13,26H,5-6,8-10H2,1-2H3,(H,23,24,27,28,29)/t12-,13-/m1/s1.
What are the key properties of 5-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-N-pyrimidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine?
5-[(3R,5R)-3,5-dimethylpiperazin-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 2.13, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R,5R)-3,5-dimethylpiperazin-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 69368509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).