(2S)-1-[[3-(4-chloro-2-methylphenyl)-6-(2,4-difluorophenoxy)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]propan-2-ol

C21H18ClF2N5O2 — CID 59812869

IUPAC(2S)-1-[[3-(4-chloro-2-methylphenyl)-6-(2,4-difluorophenoxy)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]propan-2-ol
SMILESCc1cc(Cl)ccc1-c1[nH]nc2nc(Oc3ccc(F)cc3F)nc(NC[C@H](C)O)c12
InChIInChI=1S/C21H18ClF2N5O2/c1-10-7-12(22)3-5-14(10)18-17-19(25-9-11(2)30)26-21(27-20(17)29-28-18)31-16-6-4-13(23)8-15(16)24/h3-8,11,30H,9H2,1-2H3,(H2,25,26,27,28,29)/t11-/m0/s1
InChIKeyURYKYNGIOXKTPL-NSHDSACASA-N
MW445.86 g/mol
LogP4.84
Rot. Bonds6

About (2S)-1-[[3-(4-chloro-2-methylphenyl)-6-(2,4-difluorophenoxy)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]propan-2-ol

(2S)-1-[[3-(4-chloro-2-methylphenyl)-6-(2,4-difluorophenoxy)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]propan-2-ol (PubChem CID 59812869) has the molecular formula C21H18ClF2N5O2 and a molecular weight of 445.86 g/mol. Its IUPAC name is (2S)-1-[[3-(4-chloro-2-methylphenyl)-6-(2,4-difluorophenoxy)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[[3-(4-chloro-2-methylphenyl)-6-(2,4-difluorophenoxy)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]propan-2-ol
PubChem CID59812869
Molecular FormulaC21H18ClF2N5O2
Molecular Weight445.86 g/mol
Exact Mass445.11
IUPAC Name(2S)-1-[[3-(4-chloro-2-methylphenyl)-6-(2,4-difluorophenoxy)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]propan-2-ol
SMILESCc1cc(Cl)ccc1-c1[nH]nc2nc(Oc3ccc(F)cc3F)nc(NC[C@H](C)O)c12
InChIInChI=1S/C21H18ClF2N5O2/c1-10-7-12(22)3-5-14(10)18-17-19(25-9-11(2)30)26-21(27-20(17)29-28-18)31-16-6-4-13(23)8-15(16)24/h3-8,11,30H,9H2,1-2H3,(H2,25,26,27,28,29)/t11-/m0/s1
InChIKeyURYKYNGIOXKTPL-NSHDSACASA-N
XLogP4.84
TPSA95.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.86
LogP ≤ 54.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-1-[[3-(4-chloro-2-methylphenyl)-6-(2,4-difluorophenoxy)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[3-(4-chloro-2-methylphenyl)-6-(2,4-difluorophenoxy)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]propan-2-ol?
The IUPAC name of (2S)-1-[[3-(4-chloro-2-methylphenyl)-6-(2,4-difluorophenoxy)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]propan-2-ol (CID 59812869) is (2S)-1-[[3-(4-chloro-2-methylphenyl)-6-(2,4-difluorophenoxy)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]propan-2-ol.
What is the SMILES notation for (2S)-1-[[3-(4-chloro-2-methylphenyl)-6-(2,4-difluorophenoxy)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]propan-2-ol?
The canonical SMILES for (2S)-1-[[3-(4-chloro-2-methylphenyl)-6-(2,4-difluorophenoxy)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]propan-2-ol is Cc1cc(Cl)ccc1-c1[nH]nc2nc(Oc3ccc(F)cc3F)nc(NC[C@H](C)O)c12.
What is the InChIKey of (2S)-1-[[3-(4-chloro-2-methylphenyl)-6-(2,4-difluorophenoxy)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]propan-2-ol?
The InChIKey is URYKYNGIOXKTPL-NSHDSACASA-N. The full InChI is InChI=1S/C21H18ClF2N5O2/c1-10-7-12(22)3-5-14(10)18-17-19(25-9-11(2)30)26-21(27-20(17)29-28-18)31-16-6-4-13(23)8-15(16)24/h3-8,11,30H,9H2,1-2H3,(H2,25,26,27,28,29)/t11-/m0/s1.
What are the key properties of (2S)-1-[[3-(4-chloro-2-methylphenyl)-6-(2,4-difluorophenoxy)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]propan-2-ol?
(2S)-1-[[3-(4-chloro-2-methylphenyl)-6-(2,4-difluorophenoxy)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]propan-2-ol has a molecular weight of 445.86 g/mol, XLogP of 4.84, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[3-(4-chloro-2-methylphenyl)-6-(2,4-difluorophenoxy)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]propan-2-ol is sourced from PubChem (CID 59812869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).