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

C19H24F3N9O — CID 69368490

IUPAC5-[(3S)-3-ethylpiperazin-1-yl]-N-pyrimidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine
SMILESCC[C@H]1CN(c2nc(Nc3ccncn3)c3c(cnn3CCOCC(F)(F)F)n2)CCN1
InChIInChI=1S/C19H24F3N9O/c1-2-13-10-30(6-5-24-13)18-27-14-9-26-31(7-8-32-11-19(20,21)22)16(14)17(29-18)28-15-3-4-23-12-25-15/h3-4,9,12-13,24H,2,5-8,10-11H2,1H3,(H,23,25,27,28,29)/t13-/m0/s1
InChIKeyYVVIPIQWWHCHQB-ZDUSSCGKSA-N
MW451.46 g/mol
LogP2.13
Rot. Bonds8

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

5-[(3S)-3-ethylpiperazin-1-yl]-N-pyrimidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine (PubChem CID 69368490) has the molecular formula C19H24F3N9O and a molecular weight of 451.46 g/mol. Its IUPAC name is 5-[(3S)-3-ethylpiperazin-1-yl]-N-pyrimidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine.

Molecular Properties

Compound Name5-[(3S)-3-ethylpiperazin-1-yl]-N-pyrimidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine
PubChem CID69368490
Molecular FormulaC19H24F3N9O
Molecular Weight451.46 g/mol
Exact Mass451.21
IUPAC Name5-[(3S)-3-ethylpiperazin-1-yl]-N-pyrimidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine
SMILESCC[C@H]1CN(c2nc(Nc3ccncn3)c3c(cnn3CCOCC(F)(F)F)n2)CCN1
InChIInChI=1S/C19H24F3N9O/c1-2-13-10-30(6-5-24-13)18-27-14-9-26-31(7-8-32-11-19(20,21)22)16(14)17(29-18)28-15-3-4-23-12-25-15/h3-4,9,12-13,24H,2,5-8,10-11H2,1H3,(H,23,25,27,28,29)/t13-/m0/s1
InChIKeyYVVIPIQWWHCHQB-ZDUSSCGKSA-N
XLogP2.13
TPSA105.91 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
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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Related Compounds

(R)-3-ethyl-5-(3-methylpiperazin-1-yl)-N-(pyrimidin-4-yl)-1-(2-(2,2,2-trifluoroethoxy)ethyl)-1H-pyrazolo[4,3-d]pyrimidin-7-amine
CID 11225074
(R)-3-methyl-5-(3-methylpiperazin-1-yl)-N-(pyrimidin-4-yl)-1-(2-(2,2,2-trifluoroethoxy)ethyl)-1H-pyrazolo[4,3-d]pyrimidin-7-amine
CID 11247946
3-methyl-N-(6-methylpyridin-2-yl)-5-(piperazin-1-yl)-1-(2-(2,2,2-trifluoroethoxy)ethyl)-1H-pyrazolo[4,3-d]pyrimidin-7-amine
CID 11270869
3-ethyl-5-(piperazin-1-yl)-N-(pyridin-2-yl)-1-(2-(2,2,2-trifluoroethoxy)ethyl)-1H-pyrazolo[4,3-d]pyrimidin-7-amine
CID 11554196
N-[1-(2-ethoxyethyl)-3-ethyl-5-(piperazin-1-yl)-1H-pyrazolo[4,3-d]pyrimidin-7-yl]pyridin-2-amine
CID 11560313
1-(2-ethoxyethyl)-3-methyl-5-(piperazin-1-yl)-N-(pyridin-2-yl)-1H-pyrazolo[4,3-d]pyrimidin-7-amine
CID 11682414
3-ethyl-N5-methyl-N5-(1-methylpiperidin-4-yl)-N7-(pyrimidin-4-yl)-1-(2-(2,2,2-trifluoroethoxy)ethyl)-1H-pyrazolo[4,3-d]pyrimidine-5,7-diamine
CID 11720166
3-ethyl-5-(piperazin-1-yl)-N-(pyrimidin-4-yl)-1-(2-(2,2,2-trifluoroethoxy)ethyl)-1H-pyrazolo[4,3-d]pyrimidin-7-amine
CID 46830325
(S)-3-methyl-5-(3-methylpiperazin-1-yl)-N-(pyrimidin-4-yl)-1-(2-(2,2,2-trifluoroethoxy)ethyl)-1H-pyrazolo[4,3-d]pyrimidin-7-amine
CID 46886964
3-ethyl-5-(piperazin-1-yl)-1-(2-propoxyethyl)-N-(pyridin-2-yl)-1H-pyrazolo[4,3-d]pyrimidin-7-amine
CID 46887483
3-ethyl-1-(2-isopropoxyethyl)-5-(piperazin-1-yl)-N-(pyridin-2-yl)-1H-pyrazolo[4,3-d]pyrimidin-7-amine
CID 46887484
3-ethyl-N-(6-methylpyridin-2-yl)-5-(piperazin-1-yl)-1-(2-(2,2,2-trifluoroethoxy)ethyl)-1H-pyrazolo[4,3-d]pyrimidin-7-amine
CID 11539946

Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-3-ethylpiperazin-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-[(3S)-3-ethylpiperazin-1-yl]-N-pyrimidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine (CID 69368490) is 5-[(3S)-3-ethylpiperazin-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-[(3S)-3-ethylpiperazin-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-[(3S)-3-ethylpiperazin-1-yl]-N-pyrimidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine is CC[C@H]1CN(c2nc(Nc3ccncn3)c3c(cnn3CCOCC(F)(F)F)n2)CCN1.
What is the InChIKey of 5-[(3S)-3-ethylpiperazin-1-yl]-N-pyrimidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine?
The InChIKey is YVVIPIQWWHCHQB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H24F3N9O/c1-2-13-10-30(6-5-24-13)18-27-14-9-26-31(7-8-32-11-19(20,21)22)16(14)17(29-18)28-15-3-4-23-12-25-15/h3-4,9,12-13,24H,2,5-8,10-11H2,1H3,(H,23,25,27,28,29)/t13-/m0/s1.
What are the key properties of 5-[(3S)-3-ethylpiperazin-1-yl]-N-pyrimidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine?
5-[(3S)-3-ethylpiperazin-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, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S)-3-ethylpiperazin-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 69368490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).