2-[[4-[7-(4-fluorophenyl)-3-(2-hydroxyethylamino)-5H-pyrrolo[2,3-b]pyrazin-6-yl]-2-pyridinyl]amino]ethanol

C21H21FN6O2 — CID 67240751

IUPAC2-[[4-[7-(4-fluorophenyl)-3-(2-hydroxyethylamino)-5H-pyrrolo[2,3-b]pyrazin-6-yl]-2-pyridinyl]amino]ethanol
SMILESOCCNc1cc(-c2[nH]c3nc(NCCO)cnc3c2-c2ccc(F)cc2)ccn1
InChIInChI=1S/C21H21FN6O2/c22-15-3-1-13(2-4-15)18-19(14-5-6-23-16(11-14)24-7-9-29)28-21-20(18)26-12-17(27-21)25-8-10-30/h1-6,11-12,29-30H,7-10H2,(H,23,24)(H2,25,27,28)
InChIKeyTWOLVLIYXKADQR-UHFFFAOYSA-N
MW408.44 g/mol
LogP2.63
Rot. Bonds8

About 2-[[4-[7-(4-fluorophenyl)-3-(2-hydroxyethylamino)-5H-pyrrolo[2,3-b]pyrazin-6-yl]-2-pyridinyl]amino]ethanol

2-[[4-[7-(4-fluorophenyl)-3-(2-hydroxyethylamino)-5H-pyrrolo[2,3-b]pyrazin-6-yl]-2-pyridinyl]amino]ethanol (PubChem CID 67240751) has the molecular formula C21H21FN6O2 and a molecular weight of 408.44 g/mol. Its IUPAC name is 2-[[4-[7-(4-fluorophenyl)-3-(2-hydroxyethylamino)-5H-pyrrolo[2,3-b]pyrazin-6-yl]-2-pyridinyl]amino]ethanol.

Molecular Properties

Compound Name2-[[4-[7-(4-fluorophenyl)-3-(2-hydroxyethylamino)-5H-pyrrolo[2,3-b]pyrazin-6-yl]-2-pyridinyl]amino]ethanol
PubChem CID67240751
Molecular FormulaC21H21FN6O2
Molecular Weight408.44 g/mol
Exact Mass408.17
IUPAC Name2-[[4-[7-(4-fluorophenyl)-3-(2-hydroxyethylamino)-5H-pyrrolo[2,3-b]pyrazin-6-yl]-2-pyridinyl]amino]ethanol
SMILESOCCNc1cc(-c2[nH]c3nc(NCCO)cnc3c2-c2ccc(F)cc2)ccn1
InChIInChI=1S/C21H21FN6O2/c22-15-3-1-13(2-4-15)18-19(14-5-6-23-16(11-14)24-7-9-29)28-21-20(18)26-12-17(27-21)25-8-10-30/h1-6,11-12,29-30H,7-10H2,(H,23,24)(H2,25,27,28)
InChIKeyTWOLVLIYXKADQR-UHFFFAOYSA-N
XLogP2.63
TPSA118.98 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.44
LogP ≤ 52.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[7-(4-fluorophenyl)-3-(2-hydroxyethylamino)-5H-pyrrolo[2,3-b]pyrazin-6-yl]-2-pyridinyl]amino]ethanol?
The IUPAC name of 2-[[4-[7-(4-fluorophenyl)-3-(2-hydroxyethylamino)-5H-pyrrolo[2,3-b]pyrazin-6-yl]-2-pyridinyl]amino]ethanol (CID 67240751) is 2-[[4-[7-(4-fluorophenyl)-3-(2-hydroxyethylamino)-5H-pyrrolo[2,3-b]pyrazin-6-yl]-2-pyridinyl]amino]ethanol.
What is the SMILES notation for 2-[[4-[7-(4-fluorophenyl)-3-(2-hydroxyethylamino)-5H-pyrrolo[2,3-b]pyrazin-6-yl]-2-pyridinyl]amino]ethanol?
The canonical SMILES for 2-[[4-[7-(4-fluorophenyl)-3-(2-hydroxyethylamino)-5H-pyrrolo[2,3-b]pyrazin-6-yl]-2-pyridinyl]amino]ethanol is OCCNc1cc(-c2[nH]c3nc(NCCO)cnc3c2-c2ccc(F)cc2)ccn1.
What is the InChIKey of 2-[[4-[7-(4-fluorophenyl)-3-(2-hydroxyethylamino)-5H-pyrrolo[2,3-b]pyrazin-6-yl]-2-pyridinyl]amino]ethanol?
The InChIKey is TWOLVLIYXKADQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN6O2/c22-15-3-1-13(2-4-15)18-19(14-5-6-23-16(11-14)24-7-9-29)28-21-20(18)26-12-17(27-21)25-8-10-30/h1-6,11-12,29-30H,7-10H2,(H,23,24)(H2,25,27,28).
What are the key properties of 2-[[4-[7-(4-fluorophenyl)-3-(2-hydroxyethylamino)-5H-pyrrolo[2,3-b]pyrazin-6-yl]-2-pyridinyl]amino]ethanol?
2-[[4-[7-(4-fluorophenyl)-3-(2-hydroxyethylamino)-5H-pyrrolo[2,3-b]pyrazin-6-yl]-2-pyridinyl]amino]ethanol has a molecular weight of 408.44 g/mol, XLogP of 2.63, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[7-(4-fluorophenyl)-3-(2-hydroxyethylamino)-5H-pyrrolo[2,3-b]pyrazin-6-yl]-2-pyridinyl]amino]ethanol is sourced from PubChem (CID 67240751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).