(2S)-2-[[4-[(5-tert-butyl-1-methylpyrazol-3-yl)amino]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-2-(3-fluorophenyl)ethanol

C21H25FN8O — CID 86766000

IUPAC(2S)-2-[[4-[(5-tert-butyl-1-methylpyrazol-3-yl)amino]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-2-(3-fluorophenyl)ethanol
SMILESCn1nc(Nc2nc(N[C@H](CO)c3cccc(F)c3)nc3[nH]ncc23)cc1C(C)(C)C
InChIInChI=1S/C21H25FN8O/c1-21(2,3)16-9-17(29-30(16)4)25-18-14-10-23-28-19(14)27-20(26-18)24-15(11-31)12-6-5-7-13(22)8-12/h5-10,15,31H,11H2,1-4H3,(H3,23,24,25,26,27,28,29)/t15-/m1/s1
InChIKeyCSPWDCNZZIXSPY-OAHLLOKOSA-N
MW424.48 g/mol
LogP3.41
Rot. Bonds6

About (2S)-2-[[4-[(5-tert-butyl-1-methylpyrazol-3-yl)amino]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-2-(3-fluorophenyl)ethanol

(2S)-2-[[4-[(5-tert-butyl-1-methylpyrazol-3-yl)amino]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-2-(3-fluorophenyl)ethanol (PubChem CID 86766000) has the molecular formula C21H25FN8O and a molecular weight of 424.48 g/mol. Its IUPAC name is (2S)-2-[[4-[(5-tert-butyl-1-methylpyrazol-3-yl)amino]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-2-(3-fluorophenyl)ethanol.

Molecular Properties

Compound Name(2S)-2-[[4-[(5-tert-butyl-1-methylpyrazol-3-yl)amino]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-2-(3-fluorophenyl)ethanol
PubChem CID86766000
Molecular FormulaC21H25FN8O
Molecular Weight424.48 g/mol
Exact Mass424.21
IUPAC Name(2S)-2-[[4-[(5-tert-butyl-1-methylpyrazol-3-yl)amino]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-2-(3-fluorophenyl)ethanol
SMILESCn1nc(Nc2nc(N[C@H](CO)c3cccc(F)c3)nc3[nH]ncc23)cc1C(C)(C)C
InChIInChI=1S/C21H25FN8O/c1-21(2,3)16-9-17(29-30(16)4)25-18-14-10-23-28-19(14)27-20(26-18)24-15(11-31)12-6-5-7-13(22)8-12/h5-10,15,31H,11H2,1-4H3,(H3,23,24,25,26,27,28,29)/t15-/m1/s1
InChIKeyCSPWDCNZZIXSPY-OAHLLOKOSA-N
XLogP3.41
TPSA116.57 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 53.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[[4-[(5-tert-butyl-1-methylpyrazol-3-yl)amino]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-2-(3-fluorophenyl)ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[(5-tert-butyl-1-methylpyrazol-3-yl)amino]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-2-(3-fluorophenyl)ethanol?
The IUPAC name of (2S)-2-[[4-[(5-tert-butyl-1-methylpyrazol-3-yl)amino]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-2-(3-fluorophenyl)ethanol (CID 86766000) is (2S)-2-[[4-[(5-tert-butyl-1-methylpyrazol-3-yl)amino]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-2-(3-fluorophenyl)ethanol.
What is the SMILES notation for (2S)-2-[[4-[(5-tert-butyl-1-methylpyrazol-3-yl)amino]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-2-(3-fluorophenyl)ethanol?
The canonical SMILES for (2S)-2-[[4-[(5-tert-butyl-1-methylpyrazol-3-yl)amino]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-2-(3-fluorophenyl)ethanol is Cn1nc(Nc2nc(N[C@H](CO)c3cccc(F)c3)nc3[nH]ncc23)cc1C(C)(C)C.
What is the InChIKey of (2S)-2-[[4-[(5-tert-butyl-1-methylpyrazol-3-yl)amino]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-2-(3-fluorophenyl)ethanol?
The InChIKey is CSPWDCNZZIXSPY-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H25FN8O/c1-21(2,3)16-9-17(29-30(16)4)25-18-14-10-23-28-19(14)27-20(26-18)24-15(11-31)12-6-5-7-13(22)8-12/h5-10,15,31H,11H2,1-4H3,(H3,23,24,25,26,27,28,29)/t15-/m1/s1.
What are the key properties of (2S)-2-[[4-[(5-tert-butyl-1-methylpyrazol-3-yl)amino]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-2-(3-fluorophenyl)ethanol?
(2S)-2-[[4-[(5-tert-butyl-1-methylpyrazol-3-yl)amino]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-2-(3-fluorophenyl)ethanol has a molecular weight of 424.48 g/mol, XLogP of 3.41, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[(5-tert-butyl-1-methylpyrazol-3-yl)amino]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-2-(3-fluorophenyl)ethanol is sourced from PubChem (CID 86766000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).