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

C22H27F2N9O — CID 161016463

IUPAC2-[4-[[1-[(2,5-difluoro-3-piperazin-1-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]pyrazol-1-yl]ethanol;methane
SMILESC.OCCn1cc(Nc2ncc3cnn(Cc4cc(F)cc(N5CCNCC5)c4F)c3n2)cn1
InChIInChI=1S/C21H23F2N9O.CH4/c22-16-7-14(19(23)18(8-16)30-3-1-24-2-4-30)12-32-20-15(10-27-32)9-25-21(29-20)28-17-11-26-31(13-17)5-6-33;/h7-11,13,24,33H,1-6,12H2,(H,25,28,29);1H4
InChIKeyTXUDXUXQPFXQCV-UHFFFAOYSA-N
MW471.52 g/mol
LogP2.13
Rot. Bonds7

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

2-[4-[[1-[(2,5-difluoro-3-piperazin-1-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]pyrazol-1-yl]ethanol;methane (PubChem CID 161016463) has the molecular formula C22H27F2N9O and a molecular weight of 471.52 g/mol. Its IUPAC name is 2-[4-[[1-[(2,5-difluoro-3-piperazin-1-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]pyrazol-1-yl]ethanol;methane.

Molecular Properties

Compound Name2-[4-[[1-[(2,5-difluoro-3-piperazin-1-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]pyrazol-1-yl]ethanol;methane
PubChem CID161016463
Molecular FormulaC22H27F2N9O
Molecular Weight471.52 g/mol
Exact Mass471.23
IUPAC Name2-[4-[[1-[(2,5-difluoro-3-piperazin-1-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]pyrazol-1-yl]ethanol;methane
SMILESC.OCCn1cc(Nc2ncc3cnn(Cc4cc(F)cc(N5CCNCC5)c4F)c3n2)cn1
InChIInChI=1S/C21H23F2N9O.CH4/c22-16-7-14(19(23)18(8-16)30-3-1-24-2-4-30)12-32-20-15(10-27-32)9-25-21(29-20)28-17-11-26-31(13-17)5-6-33;/h7-11,13,24,33H,1-6,12H2,(H,25,28,29);1H4
InChIKeyTXUDXUXQPFXQCV-UHFFFAOYSA-N
XLogP2.13
TPSA108.95 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.52
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

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-[(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-fluorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]pyrazol-1-yl]ethanol
CID 52914629
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-[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-[1-[3-(dimethylamino)propyl]pyrazol-4-yl]-1-[(2,3,6-trifluoro-5-morpholin-4-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-6-amine
CID 56932465
N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-1-[(5-fluoro-2-isocyanophenyl)methyl]pyrazolo[3,4-d]pyrimidin-6-amine
CID 88988780
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-[(3-bromo-5-fluorophenyl)methyl]-N-(1-ethylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-6-amine
CID 173472529
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
2-[3-[[1-[(2-fluorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]pyrrol-1-yl]ethanol
CID 67112289

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[1-[(2,5-difluoro-3-piperazin-1-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]pyrazol-1-yl]ethanol;methane?
The IUPAC name of 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) is 2-[4-[[1-[(2,5-difluoro-3-piperazin-1-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]pyrazol-1-yl]ethanol;methane.
What is the SMILES notation for 2-[4-[[1-[(2,5-difluoro-3-piperazin-1-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]pyrazol-1-yl]ethanol;methane?
The canonical SMILES for 2-[4-[[1-[(2,5-difluoro-3-piperazin-1-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]pyrazol-1-yl]ethanol;methane is C.OCCn1cc(Nc2ncc3cnn(Cc4cc(F)cc(N5CCNCC5)c4F)c3n2)cn1.
What is the InChIKey of 2-[4-[[1-[(2,5-difluoro-3-piperazin-1-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]pyrazol-1-yl]ethanol;methane?
The InChIKey is TXUDXUXQPFXQCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2N9O.CH4/c22-16-7-14(19(23)18(8-16)30-3-1-24-2-4-30)12-32-20-15(10-27-32)9-25-21(29-20)28-17-11-26-31(13-17)5-6-33;/h7-11,13,24,33H,1-6,12H2,(H,25,28,29);1H4.
What are the key properties of 2-[4-[[1-[(2,5-difluoro-3-piperazin-1-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]pyrazol-1-yl]ethanol;methane?
2-[4-[[1-[(2,5-difluoro-3-piperazin-1-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]pyrazol-1-yl]ethanol;methane has a molecular weight of 471.52 g/mol, XLogP of 2.13, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[1-[(2,5-difluoro-3-piperazin-1-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]pyrazol-1-yl]ethanol;methane is sourced from PubChem (CID 161016463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).