5-amino-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[[(1R)-1-(4-fluorophenyl)-2-hydroxyethyl]amino]benzonitrile

C21H21FN6O — CID 91600745

IUPAC5-amino-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[[(1R)-1-(4-fluorophenyl)-2-hydroxyethyl]amino]benzonitrile
SMILESN#Cc1cc(N)c(Nc2cc(C3CC3)[nH]n2)cc1N[C@@H](CO)c1ccc(F)cc1
InChIInChI=1S/C21H21FN6O/c22-15-5-3-13(4-6-15)20(11-29)25-17-8-19(16(24)7-14(17)10-23)26-21-9-18(27-28-21)12-1-2-12/h3-9,12,20,25,29H,1-2,11,24H2,(H2,26,27,28)/t20-/m0/s1
InChIKeyXUYIKBHLMCEYJT-FQEVSTJZSA-N
MW392.44 g/mol
LogP3.77
Rot. Bonds7

About 5-amino-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[[(1R)-1-(4-fluorophenyl)-2-hydroxyethyl]amino]benzonitrile

5-amino-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[[(1R)-1-(4-fluorophenyl)-2-hydroxyethyl]amino]benzonitrile (PubChem CID 91600745) has the molecular formula C21H21FN6O and a molecular weight of 392.44 g/mol. Its IUPAC name is 5-amino-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[[(1R)-1-(4-fluorophenyl)-2-hydroxyethyl]amino]benzonitrile.

Molecular Properties

Compound Name5-amino-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[[(1R)-1-(4-fluorophenyl)-2-hydroxyethyl]amino]benzonitrile
PubChem CID91600745
Molecular FormulaC21H21FN6O
Molecular Weight392.44 g/mol
Exact Mass392.18
IUPAC Name5-amino-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[[(1R)-1-(4-fluorophenyl)-2-hydroxyethyl]amino]benzonitrile
SMILESN#Cc1cc(N)c(Nc2cc(C3CC3)[nH]n2)cc1N[C@@H](CO)c1ccc(F)cc1
InChIInChI=1S/C21H21FN6O/c22-15-5-3-13(4-6-15)20(11-29)25-17-8-19(16(24)7-14(17)10-23)26-21-9-18(27-28-21)12-1-2-12/h3-9,12,20,25,29H,1-2,11,24H2,(H2,26,27,28)/t20-/m0/s1
InChIKeyXUYIKBHLMCEYJT-FQEVSTJZSA-N
XLogP3.77
TPSA122.78 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.44
LogP ≤ 53.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[[3-amino-5-chloro-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]amino]-2-(4-fluorophenyl)ethanol
CID 67456086
2-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2-(4-fluorophenyl)ethanol
CID 161194042
(2R)-2-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-2-(4-fluorophenyl)ethanol
CID 68900059
2-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-N-[(1S)-1-(4-fluorophenyl)ethyl]benzene-1,2,4-triamine
CID 67478851
4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridine-2,4,5-triamine
CID 67478872
3-[[5-chloro-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[[(1R)-1-(4-fluorophenyl)-2-hydroxyethyl]amino]pyrimidin-4-yl]amino]propan-1-ol
CID 68901137
3-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-[1-(4-fluorophenyl)ethylamino]-2-nitrobenzonitrile
CID 66589160
3-N-(5-cyclopropyl-1H-pyrazol-3-yl)-1-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-nitrobenzene-1,3-diamine
CID 67478765
(2R)-2-[2-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]purin-9-yl]-2-(4-fluorophenyl)ethanol
CID 68524394
(2R)-2-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]thieno[3,4-d]pyrimidin-2-yl]amino]-2-phenylethanol
CID 68936759
2-[[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[1-(4-fluorophenyl)ethylamino]pyrimidin-4-yl]amino]ethanol
CID 69234321
4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(1S)-1-(4-fluorophenyl)ethyl]-5-nitropyridine-2,4-diamine
CID 67478852

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[[(1R)-1-(4-fluorophenyl)-2-hydroxyethyl]amino]benzonitrile?
The IUPAC name of 5-amino-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[[(1R)-1-(4-fluorophenyl)-2-hydroxyethyl]amino]benzonitrile (CID 91600745) is 5-amino-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[[(1R)-1-(4-fluorophenyl)-2-hydroxyethyl]amino]benzonitrile.
What is the SMILES notation for 5-amino-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[[(1R)-1-(4-fluorophenyl)-2-hydroxyethyl]amino]benzonitrile?
The canonical SMILES for 5-amino-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[[(1R)-1-(4-fluorophenyl)-2-hydroxyethyl]amino]benzonitrile is N#Cc1cc(N)c(Nc2cc(C3CC3)[nH]n2)cc1N[C@@H](CO)c1ccc(F)cc1.
What is the InChIKey of 5-amino-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[[(1R)-1-(4-fluorophenyl)-2-hydroxyethyl]amino]benzonitrile?
The InChIKey is XUYIKBHLMCEYJT-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H21FN6O/c22-15-5-3-13(4-6-15)20(11-29)25-17-8-19(16(24)7-14(17)10-23)26-21-9-18(27-28-21)12-1-2-12/h3-9,12,20,25,29H,1-2,11,24H2,(H2,26,27,28)/t20-/m0/s1.
What are the key properties of 5-amino-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[[(1R)-1-(4-fluorophenyl)-2-hydroxyethyl]amino]benzonitrile?
5-amino-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[[(1R)-1-(4-fluorophenyl)-2-hydroxyethyl]amino]benzonitrile has a molecular weight of 392.44 g/mol, XLogP of 3.77, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[[(1R)-1-(4-fluorophenyl)-2-hydroxyethyl]amino]benzonitrile is sourced from PubChem (CID 91600745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).