2-[4-[[4-[(2,3-difluoro-5-piperazin-1-ylphenyl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]pyrazol-1-yl]ethanol

C21H23F2N9O — CID 67112352

IUPAC2-[4-[[4-[(2,3-difluoro-5-piperazin-1-ylphenyl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]pyrazol-1-yl]ethanol
SMILESOCCn1cc(Nc2nc(Cc3cc(N4CCNCC4)cc(F)c3F)c3cn[nH]c3n2)cn1
InChIInChI=1S/C21H23F2N9O/c22-17-9-15(31-3-1-24-2-4-31)7-13(19(17)23)8-18-16-11-25-30-20(16)29-21(28-18)27-14-10-26-32(12-14)5-6-33/h7,9-12,24,33H,1-6,8H2,(H2,25,27,28,29,30)
InChIKeyRAGAYEIFSQSIRI-UHFFFAOYSA-N
MW455.47 g/mol
LogP1.56
Rot. Bonds7

About 2-[4-[[4-[(2,3-difluoro-5-piperazin-1-ylphenyl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]pyrazol-1-yl]ethanol

2-[4-[[4-[(2,3-difluoro-5-piperazin-1-ylphenyl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]pyrazol-1-yl]ethanol (PubChem CID 67112352) has the molecular formula C21H23F2N9O and a molecular weight of 455.47 g/mol. Its IUPAC name is 2-[4-[[4-[(2,3-difluoro-5-piperazin-1-ylphenyl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]pyrazol-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[[4-[(2,3-difluoro-5-piperazin-1-ylphenyl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]pyrazol-1-yl]ethanol
PubChem CID67112352
Molecular FormulaC21H23F2N9O
Molecular Weight455.47 g/mol
Exact Mass455.20
IUPAC Name2-[4-[[4-[(2,3-difluoro-5-piperazin-1-ylphenyl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]pyrazol-1-yl]ethanol
SMILESOCCn1cc(Nc2nc(Cc3cc(N4CCNCC4)cc(F)c3F)c3cn[nH]c3n2)cn1
InChIInChI=1S/C21H23F2N9O/c22-17-9-15(31-3-1-24-2-4-31)7-13(19(17)23)8-18-16-11-25-30-20(16)29-21(28-18)27-14-10-26-32(12-14)5-6-33/h7,9-12,24,33H,1-6,8H2,(H2,25,27,28,29,30)
InChIKeyRAGAYEIFSQSIRI-UHFFFAOYSA-N
XLogP1.56
TPSA119.81 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.47
LogP ≤ 51.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 2-[4-[[4-[(2,3-difluoro-5-piperazin-1-ylphenyl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]pyrazol-1-yl]ethanol with MolForge

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Related Compounds

2-[4-[[1-[(3-fluoro-5-piperazin-1-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]pyrazol-1-yl]ethanol
CID 56932824
2-[4-[[1-[(2,3,6-trifluoro-5-piperazin-1-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]pyrazol-1-yl]ethanol
CID 88958422
4-[(3-bromo-2-fluorophenyl)methyl]-N-[1-[3-(dimethylamino)propyl]pyrazol-4-yl]-1H-pyrazolo[3,4-d]pyrimidin-6-amine
CID 123668786
2-[4-[[1-[(2,5-difluoro-3-piperazin-1-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]pyrazol-1-yl]ethanol;methane
CID 161016463
tert-butyl 3-[[4-[[4-[(2-fluorophenyl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]pyrazol-1-yl]methyl]pyrrolidine-1-carboxylate
CID 123469510
tert-butyl-[3-[4-[[4-[(3-morpholin-4-ylphenyl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]pyrazol-1-yl]propyl]carbamic acid
CID 67112139
2-[4-[[1-[(2-fluoro-5-morpholin-4-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]pyrazol-1-yl]ethanol
CID 56932467
4-(4-fluoro-3-methylphenyl)-N-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-6-amine
CID 67113474
[2,6-difluoro-4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-morpholin-4-ylmethanone
CID 143843172
2-[4-[(5-methylpyrimidin-2-yl)amino]pyrazol-1-yl]ethanol
CID 141287434
1-[3,4-difluoro-5-[[6-[(1-methylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]piperazin-2-one
CID 66765472
ethane;2-[4-(methylamino)pyrazol-1-yl]ethanol
CID 171834591

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[(2,3-difluoro-5-piperazin-1-ylphenyl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]pyrazol-1-yl]ethanol?
The IUPAC name of 2-[4-[[4-[(2,3-difluoro-5-piperazin-1-ylphenyl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]pyrazol-1-yl]ethanol (CID 67112352) is 2-[4-[[4-[(2,3-difluoro-5-piperazin-1-ylphenyl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]pyrazol-1-yl]ethanol.
What is the SMILES notation for 2-[4-[[4-[(2,3-difluoro-5-piperazin-1-ylphenyl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]pyrazol-1-yl]ethanol?
The canonical SMILES for 2-[4-[[4-[(2,3-difluoro-5-piperazin-1-ylphenyl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]pyrazol-1-yl]ethanol is OCCn1cc(Nc2nc(Cc3cc(N4CCNCC4)cc(F)c3F)c3cn[nH]c3n2)cn1.
What is the InChIKey of 2-[4-[[4-[(2,3-difluoro-5-piperazin-1-ylphenyl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]pyrazol-1-yl]ethanol?
The InChIKey is RAGAYEIFSQSIRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2N9O/c22-17-9-15(31-3-1-24-2-4-31)7-13(19(17)23)8-18-16-11-25-30-20(16)29-21(28-18)27-14-10-26-32(12-14)5-6-33/h7,9-12,24,33H,1-6,8H2,(H2,25,27,28,29,30).
What are the key properties of 2-[4-[[4-[(2,3-difluoro-5-piperazin-1-ylphenyl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]pyrazol-1-yl]ethanol?
2-[4-[[4-[(2,3-difluoro-5-piperazin-1-ylphenyl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]pyrazol-1-yl]ethanol has a molecular weight of 455.47 g/mol, XLogP of 1.56, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-[(2,3-difluoro-5-piperazin-1-ylphenyl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]pyrazol-1-yl]ethanol is sourced from PubChem (CID 67112352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).