2-(4-fluorophenyl)-2-[[4-(1-methylpyrazol-4-yl)-6-(pyrazin-2-ylamino)-2-pyridinyl]amino]ethanol

C21H20FN7O — CID 46866214

IUPAC2-(4-fluorophenyl)-2-[[4-(1-methylpyrazol-4-yl)-6-(pyrazin-2-ylamino)-2-pyridinyl]amino]ethanol
SMILESCn1cc(-c2cc(Nc3cnccn3)nc(NC(CO)c3ccc(F)cc3)c2)cn1
InChIInChI=1S/C21H20FN7O/c1-29-12-16(10-25-29)15-8-19(26-18(13-30)14-2-4-17(22)5-3-14)27-20(9-15)28-21-11-23-6-7-24-21/h2-12,18,30H,13H2,1H3,(H2,24,26,27,28)
InChIKeyLKDNYRGOICVSCG-UHFFFAOYSA-N
MW405.44 g/mol
LogP3.30
Rot. Bonds7

About 2-(4-fluorophenyl)-2-[[4-(1-methylpyrazol-4-yl)-6-(pyrazin-2-ylamino)-2-pyridinyl]amino]ethanol

2-(4-fluorophenyl)-2-[[4-(1-methylpyrazol-4-yl)-6-(pyrazin-2-ylamino)-2-pyridinyl]amino]ethanol (PubChem CID 46866214) has the molecular formula C21H20FN7O and a molecular weight of 405.44 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-2-[[4-(1-methylpyrazol-4-yl)-6-(pyrazin-2-ylamino)-2-pyridinyl]amino]ethanol.

Molecular Properties

Compound Name2-(4-fluorophenyl)-2-[[4-(1-methylpyrazol-4-yl)-6-(pyrazin-2-ylamino)-2-pyridinyl]amino]ethanol
PubChem CID46866214
Molecular FormulaC21H20FN7O
Molecular Weight405.44 g/mol
Exact Mass405.17
IUPAC Name2-(4-fluorophenyl)-2-[[4-(1-methylpyrazol-4-yl)-6-(pyrazin-2-ylamino)-2-pyridinyl]amino]ethanol
SMILESCn1cc(-c2cc(Nc3cnccn3)nc(NC(CO)c3ccc(F)cc3)c2)cn1
InChIInChI=1S/C21H20FN7O/c1-29-12-16(10-25-29)15-8-19(26-18(13-30)14-2-4-17(22)5-3-14)27-20(9-15)28-21-11-23-6-7-24-21/h2-12,18,30H,13H2,1H3,(H2,24,26,27,28)
InChIKeyLKDNYRGOICVSCG-UHFFFAOYSA-N
XLogP3.30
TPSA100.78 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.44
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-2-[[4-(1-methylpyrazol-4-yl)-6-(pyrazin-2-ylamino)-2-pyridinyl]amino]ethanol?
The IUPAC name of 2-(4-fluorophenyl)-2-[[4-(1-methylpyrazol-4-yl)-6-(pyrazin-2-ylamino)-2-pyridinyl]amino]ethanol (CID 46866214) is 2-(4-fluorophenyl)-2-[[4-(1-methylpyrazol-4-yl)-6-(pyrazin-2-ylamino)-2-pyridinyl]amino]ethanol.
What is the SMILES notation for 2-(4-fluorophenyl)-2-[[4-(1-methylpyrazol-4-yl)-6-(pyrazin-2-ylamino)-2-pyridinyl]amino]ethanol?
The canonical SMILES for 2-(4-fluorophenyl)-2-[[4-(1-methylpyrazol-4-yl)-6-(pyrazin-2-ylamino)-2-pyridinyl]amino]ethanol is Cn1cc(-c2cc(Nc3cnccn3)nc(NC(CO)c3ccc(F)cc3)c2)cn1.
What is the InChIKey of 2-(4-fluorophenyl)-2-[[4-(1-methylpyrazol-4-yl)-6-(pyrazin-2-ylamino)-2-pyridinyl]amino]ethanol?
The InChIKey is LKDNYRGOICVSCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN7O/c1-29-12-16(10-25-29)15-8-19(26-18(13-30)14-2-4-17(22)5-3-14)27-20(9-15)28-21-11-23-6-7-24-21/h2-12,18,30H,13H2,1H3,(H2,24,26,27,28).
What are the key properties of 2-(4-fluorophenyl)-2-[[4-(1-methylpyrazol-4-yl)-6-(pyrazin-2-ylamino)-2-pyridinyl]amino]ethanol?
2-(4-fluorophenyl)-2-[[4-(1-methylpyrazol-4-yl)-6-(pyrazin-2-ylamino)-2-pyridinyl]amino]ethanol has a molecular weight of 405.44 g/mol, XLogP of 3.30, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-2-[[4-(1-methylpyrazol-4-yl)-6-(pyrazin-2-ylamino)-2-pyridinyl]amino]ethanol is sourced from PubChem (CID 46866214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).