1-[4-[[7-(2-methoxypyrimidin-5-yl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]piperidin-1-yl]prop-2-en-1-one

C19H20N6O3 — CID 118116198

IUPAC1-[4-[[7-(2-methoxypyrimidin-5-yl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(Oc2cnc3[nH]cc(-c4cnc(OC)nc4)c3n2)CC1
InChIInChI=1S/C19H20N6O3/c1-3-16(26)25-6-4-13(5-7-25)28-15-11-21-18-17(24-15)14(10-20-18)12-8-22-19(27-2)23-9-12/h3,8-11,13H,1,4-7H2,2H3,(H,20,21)
InChIKeyLJDZONOSUDHEDH-UHFFFAOYSA-N
MW380.41 g/mol
LogP1.98
Rot. Bonds5

About 1-[4-[[7-(2-methoxypyrimidin-5-yl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]piperidin-1-yl]prop-2-en-1-one

1-[4-[[7-(2-methoxypyrimidin-5-yl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]piperidin-1-yl]prop-2-en-1-one (PubChem CID 118116198) has the molecular formula C19H20N6O3 and a molecular weight of 380.41 g/mol. Its IUPAC name is 1-[4-[[7-(2-methoxypyrimidin-5-yl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[[7-(2-methoxypyrimidin-5-yl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]piperidin-1-yl]prop-2-en-1-one
PubChem CID118116198
Molecular FormulaC19H20N6O3
Molecular Weight380.41 g/mol
Exact Mass380.16
IUPAC Name1-[4-[[7-(2-methoxypyrimidin-5-yl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(Oc2cnc3[nH]cc(-c4cnc(OC)nc4)c3n2)CC1
InChIInChI=1S/C19H20N6O3/c1-3-16(26)25-6-4-13(5-7-25)28-15-11-21-18-17(24-15)14(10-20-18)12-8-22-19(27-2)23-9-12/h3,8-11,13H,1,4-7H2,2H3,(H,20,21)
InChIKeyLJDZONOSUDHEDH-UHFFFAOYSA-N
XLogP1.98
TPSA106.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.41
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[7-(2-methoxypyrimidin-5-yl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[[7-(2-methoxypyrimidin-5-yl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]piperidin-1-yl]prop-2-en-1-one (CID 118116198) is 1-[4-[[7-(2-methoxypyrimidin-5-yl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[[7-(2-methoxypyrimidin-5-yl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[[7-(2-methoxypyrimidin-5-yl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(Oc2cnc3[nH]cc(-c4cnc(OC)nc4)c3n2)CC1.
What is the InChIKey of 1-[4-[[7-(2-methoxypyrimidin-5-yl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is LJDZONOSUDHEDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O3/c1-3-16(26)25-6-4-13(5-7-25)28-15-11-21-18-17(24-15)14(10-20-18)12-8-22-19(27-2)23-9-12/h3,8-11,13H,1,4-7H2,2H3,(H,20,21).
What are the key properties of 1-[4-[[7-(2-methoxypyrimidin-5-yl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]piperidin-1-yl]prop-2-en-1-one?
1-[4-[[7-(2-methoxypyrimidin-5-yl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 380.41 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[7-(2-methoxypyrimidin-5-yl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 118116198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).