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

C20H26F3N9O — CID 90755473

IUPAC5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-methyl-N-pyrimidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine
SMILESCc1nn(CCOCC(F)(F)F)c2c(Nc3ccncn3)nc(N3C[C@@H](C)N[C@@H](C)C3)nc12
InChIInChI=1S/C20H26F3N9O/c1-12-8-31(9-13(2)26-12)19-28-16-14(3)30-32(6-7-33-10-20(21,22)23)17(16)18(29-19)27-15-4-5-24-11-25-15/h4-5,11-13,26H,6-10H2,1-3H3,(H,24,25,27,28,29)/t12-,13+
InChIKeyUPJSCDQTPUWAEE-BETUJISGSA-N
MW465.48 g/mol
LogP2.43
Rot. Bonds7

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

5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-methyl-N-pyrimidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine (PubChem CID 90755473) has the molecular formula C20H26F3N9O and a molecular weight of 465.48 g/mol. Its IUPAC name is 5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-methyl-N-pyrimidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine.

Molecular Properties

Compound Name5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-methyl-N-pyrimidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine
PubChem CID90755473
Molecular FormulaC20H26F3N9O
Molecular Weight465.48 g/mol
Exact Mass465.22
IUPAC Name5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-methyl-N-pyrimidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine
SMILESCc1nn(CCOCC(F)(F)F)c2c(Nc3ccncn3)nc(N3C[C@@H](C)N[C@@H](C)C3)nc12
InChIInChI=1S/C20H26F3N9O/c1-12-8-31(9-13(2)26-12)19-28-16-14(3)30-32(6-7-33-10-20(21,22)23)17(16)18(29-19)27-15-4-5-24-11-25-15/h4-5,11-13,26H,6-10H2,1-3H3,(H,24,25,27,28,29)/t12-,13+
InChIKeyUPJSCDQTPUWAEE-BETUJISGSA-N
XLogP2.43
TPSA105.91 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.48
LogP ≤ 52.43
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,5S)-3,5-dimethylpiperazin-1-yl]-3-methyl-N-pyrimidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine?
The IUPAC name of 5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-methyl-N-pyrimidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine (CID 90755473) is 5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-methyl-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,5S)-3,5-dimethylpiperazin-1-yl]-3-methyl-N-pyrimidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine?
The canonical SMILES for 5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-methyl-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(N3C[C@@H](C)N[C@@H](C)C3)nc12.
What is the InChIKey of 5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-methyl-N-pyrimidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine?
The InChIKey is UPJSCDQTPUWAEE-BETUJISGSA-N. The full InChI is InChI=1S/C20H26F3N9O/c1-12-8-31(9-13(2)26-12)19-28-16-14(3)30-32(6-7-33-10-20(21,22)23)17(16)18(29-19)27-15-4-5-24-11-25-15/h4-5,11-13,26H,6-10H2,1-3H3,(H,24,25,27,28,29)/t12-,13+.
What are the key properties of 5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-methyl-N-pyrimidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine?
5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-methyl-N-pyrimidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine has a molecular weight of 465.48 g/mol, XLogP of 2.43, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-methyl-N-pyrimidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine is sourced from PubChem (CID 90755473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).