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

C21H24FN9O — CID 56932824

IUPAC2-[4-[[1-[(3-fluoro-5-piperazin-1-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]pyrazol-1-yl]ethanol
SMILESOCCn1cc(Nc2ncc3cnn(Cc4cc(F)cc(N5CCNCC5)c4)c3n2)cn1
InChIInChI=1S/C21H24FN9O/c22-17-7-15(8-19(9-17)29-3-1-23-2-4-29)13-31-20-16(11-26-31)10-24-21(28-20)27-18-12-25-30(14-18)5-6-32/h7-12,14,23,32H,1-6,13H2,(H,24,27,28)
InChIKeyJRBOTIHEEGZUOK-UHFFFAOYSA-N
MW437.48 g/mol
LogP1.36
Rot. Bonds7

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

2-[4-[[1-[(3-fluoro-5-piperazin-1-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]pyrazol-1-yl]ethanol (PubChem CID 56932824) has the molecular formula C21H24FN9O and a molecular weight of 437.48 g/mol. Its IUPAC name is 2-[4-[[1-[(3-fluoro-5-piperazin-1-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]pyrazol-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[[1-[(3-fluoro-5-piperazin-1-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]pyrazol-1-yl]ethanol
PubChem CID56932824
Molecular FormulaC21H24FN9O
Molecular Weight437.48 g/mol
Exact Mass437.21
IUPAC Name2-[4-[[1-[(3-fluoro-5-piperazin-1-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]pyrazol-1-yl]ethanol
SMILESOCCn1cc(Nc2ncc3cnn(Cc4cc(F)cc(N5CCNCC5)c4)c3n2)cn1
InChIInChI=1S/C21H24FN9O/c22-17-7-15(8-19(9-17)29-3-1-23-2-4-29)13-31-20-16(11-26-31)10-24-21(28-20)27-18-12-25-30(14-18)5-6-32/h7-12,14,23,32H,1-6,13H2,(H,24,27,28)
InChIKeyJRBOTIHEEGZUOK-UHFFFAOYSA-N
XLogP1.36
TPSA108.95 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.48
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

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
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
2-[4-[[1-[(2-fluoro-5-morpholin-4-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]pyrazol-1-yl]ethanol
CID 56932467
2-[4-[[1-[(2-fluorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]pyrazol-1-yl]ethanol
CID 52914629
1-[(3-bromo-5-fluorophenyl)methyl]-N-(1-ethylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-6-amine
CID 173472529
1-[3-[[6-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]but-3-en-2-one
CID 163840426
1-[(4-methoxyphenyl)methyl]-N-(4-piperazin-1-ylphenyl)pyrazolo[3,4-d]pyrimidin-6-amine
CID 67003357
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
N-(1-methylpyrazol-4-yl)-1-[(3-piperidin-1-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-6-amine
CID 56932982
4-[2-fluoro-3-[[6-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]morpholin-3-one
CID 56932469
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
N-cyclopropyl-3-[4-[[1-[(3-morpholin-4-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]pyrazol-1-yl]propanamide
CID 56932417

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[1-[(3-fluoro-5-piperazin-1-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]pyrazol-1-yl]ethanol?
The IUPAC name of 2-[4-[[1-[(3-fluoro-5-piperazin-1-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]pyrazol-1-yl]ethanol (CID 56932824) is 2-[4-[[1-[(3-fluoro-5-piperazin-1-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]pyrazol-1-yl]ethanol.
What is the SMILES notation for 2-[4-[[1-[(3-fluoro-5-piperazin-1-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]pyrazol-1-yl]ethanol?
The canonical SMILES for 2-[4-[[1-[(3-fluoro-5-piperazin-1-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]pyrazol-1-yl]ethanol is OCCn1cc(Nc2ncc3cnn(Cc4cc(F)cc(N5CCNCC5)c4)c3n2)cn1.
What is the InChIKey of 2-[4-[[1-[(3-fluoro-5-piperazin-1-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]pyrazol-1-yl]ethanol?
The InChIKey is JRBOTIHEEGZUOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN9O/c22-17-7-15(8-19(9-17)29-3-1-23-2-4-29)13-31-20-16(11-26-31)10-24-21(28-20)27-18-12-25-30(14-18)5-6-32/h7-12,14,23,32H,1-6,13H2,(H,24,27,28).
What are the key properties of 2-[4-[[1-[(3-fluoro-5-piperazin-1-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]pyrazol-1-yl]ethanol?
2-[4-[[1-[(3-fluoro-5-piperazin-1-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]pyrazol-1-yl]ethanol has a molecular weight of 437.48 g/mol, XLogP of 1.36, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[1-[(3-fluoro-5-piperazin-1-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]pyrazol-1-yl]ethanol is sourced from PubChem (CID 56932824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).