2-[[2-[(1S)-1-amino-2-(3-fluorophenyl)ethyl]-6-(1H-pyrazol-4-yl)quinazolin-4-yl]-methylamino]ethanol

C22H23FN6O — CID 46207055

IUPAC2-[[2-[(1S)-1-amino-2-(3-fluorophenyl)ethyl]-6-(1H-pyrazol-4-yl)quinazolin-4-yl]-methylamino]ethanol
SMILESCN(CCO)c1nc([C@@H](N)Cc2cccc(F)c2)nc2ccc(-c3cn[nH]c3)cc12
InChIInChI=1S/C22H23FN6O/c1-29(7-8-30)22-18-11-15(16-12-25-26-13-16)5-6-20(18)27-21(28-22)19(24)10-14-3-2-4-17(23)9-14/h2-6,9,11-13,19,30H,7-8,10,24H2,1H3,(H,25,26)/t19-/m0/s1
InChIKeyKNXAAUXJYZDYLN-IBGZPJMESA-N
MW406.47 g/mol
LogP2.83
Rot. Bonds7

About 2-[[2-[(1S)-1-amino-2-(3-fluorophenyl)ethyl]-6-(1H-pyrazol-4-yl)quinazolin-4-yl]-methylamino]ethanol

2-[[2-[(1S)-1-amino-2-(3-fluorophenyl)ethyl]-6-(1H-pyrazol-4-yl)quinazolin-4-yl]-methylamino]ethanol (PubChem CID 46207055) has the molecular formula C22H23FN6O and a molecular weight of 406.47 g/mol. Its IUPAC name is 2-[[2-[(1S)-1-amino-2-(3-fluorophenyl)ethyl]-6-(1H-pyrazol-4-yl)quinazolin-4-yl]-methylamino]ethanol.

Molecular Properties

Compound Name2-[[2-[(1S)-1-amino-2-(3-fluorophenyl)ethyl]-6-(1H-pyrazol-4-yl)quinazolin-4-yl]-methylamino]ethanol
PubChem CID46207055
Molecular FormulaC22H23FN6O
Molecular Weight406.47 g/mol
Exact Mass406.19
IUPAC Name2-[[2-[(1S)-1-amino-2-(3-fluorophenyl)ethyl]-6-(1H-pyrazol-4-yl)quinazolin-4-yl]-methylamino]ethanol
SMILESCN(CCO)c1nc([C@@H](N)Cc2cccc(F)c2)nc2ccc(-c3cn[nH]c3)cc12
InChIInChI=1S/C22H23FN6O/c1-29(7-8-30)22-18-11-15(16-12-25-26-13-16)5-6-20(18)27-21(28-22)19(24)10-14-3-2-4-17(23)9-14/h2-6,9,11-13,19,30H,7-8,10,24H2,1H3,(H,25,26)/t19-/m0/s1
InChIKeyKNXAAUXJYZDYLN-IBGZPJMESA-N
XLogP2.83
TPSA103.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.47
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(1S)-1-amino-2-(3-fluorophenyl)ethyl]-6-(1H-pyrazol-4-yl)quinazolin-4-yl]-methylamino]ethanol?
The IUPAC name of 2-[[2-[(1S)-1-amino-2-(3-fluorophenyl)ethyl]-6-(1H-pyrazol-4-yl)quinazolin-4-yl]-methylamino]ethanol (CID 46207055) is 2-[[2-[(1S)-1-amino-2-(3-fluorophenyl)ethyl]-6-(1H-pyrazol-4-yl)quinazolin-4-yl]-methylamino]ethanol.
What is the SMILES notation for 2-[[2-[(1S)-1-amino-2-(3-fluorophenyl)ethyl]-6-(1H-pyrazol-4-yl)quinazolin-4-yl]-methylamino]ethanol?
The canonical SMILES for 2-[[2-[(1S)-1-amino-2-(3-fluorophenyl)ethyl]-6-(1H-pyrazol-4-yl)quinazolin-4-yl]-methylamino]ethanol is CN(CCO)c1nc([C@@H](N)Cc2cccc(F)c2)nc2ccc(-c3cn[nH]c3)cc12.
What is the InChIKey of 2-[[2-[(1S)-1-amino-2-(3-fluorophenyl)ethyl]-6-(1H-pyrazol-4-yl)quinazolin-4-yl]-methylamino]ethanol?
The InChIKey is KNXAAUXJYZDYLN-IBGZPJMESA-N. The full InChI is InChI=1S/C22H23FN6O/c1-29(7-8-30)22-18-11-15(16-12-25-26-13-16)5-6-20(18)27-21(28-22)19(24)10-14-3-2-4-17(23)9-14/h2-6,9,11-13,19,30H,7-8,10,24H2,1H3,(H,25,26)/t19-/m0/s1.
What are the key properties of 2-[[2-[(1S)-1-amino-2-(3-fluorophenyl)ethyl]-6-(1H-pyrazol-4-yl)quinazolin-4-yl]-methylamino]ethanol?
2-[[2-[(1S)-1-amino-2-(3-fluorophenyl)ethyl]-6-(1H-pyrazol-4-yl)quinazolin-4-yl]-methylamino]ethanol has a molecular weight of 406.47 g/mol, XLogP of 2.83, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(1S)-1-amino-2-(3-fluorophenyl)ethyl]-6-(1H-pyrazol-4-yl)quinazolin-4-yl]-methylamino]ethanol is sourced from PubChem (CID 46207055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).