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

C18H18N6O2 — CID 118115609

IUPAC1-[4-[(7-pyrimidin-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(-c4cncnc4)c3n2)CC1
InChIInChI=1S/C18H18N6O2/c1-2-16(25)24-5-3-13(4-6-24)26-15-10-22-18-17(23-15)14(9-21-18)12-7-19-11-20-8-12/h2,7-11,13H,1,3-6H2,(H,21,22)
InChIKeyYQTPGSPYNCLINR-UHFFFAOYSA-N
MW350.38 g/mol
LogP1.97
Rot. Bonds4

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

1-[4-[(7-pyrimidin-5-yl-5H-pyrrolo[2,3-b]pyrazin-2-yl)oxy]piperidin-1-yl]prop-2-en-1-one (PubChem CID 118115609) has the molecular formula C18H18N6O2 and a molecular weight of 350.38 g/mol. Its IUPAC name is 1-[4-[(7-pyrimidin-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-pyrimidin-5-yl-5H-pyrrolo[2,3-b]pyrazin-2-yl)oxy]piperidin-1-yl]prop-2-en-1-one
PubChem CID118115609
Molecular FormulaC18H18N6O2
Molecular Weight350.38 g/mol
Exact Mass350.15
IUPAC Name1-[4-[(7-pyrimidin-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(-c4cncnc4)c3n2)CC1
InChIInChI=1S/C18H18N6O2/c1-2-16(25)24-5-3-13(4-6-24)26-15-10-22-18-17(23-15)14(9-21-18)12-7-19-11-20-8-12/h2,7-11,13H,1,3-6H2,(H,21,22)
InChIKeyYQTPGSPYNCLINR-UHFFFAOYSA-N
XLogP1.97
TPSA96.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-pyrimidin-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-pyrimidin-5-yl-5H-pyrrolo[2,3-b]pyrazin-2-yl)oxy]piperidin-1-yl]prop-2-en-1-one (CID 118115609) is 1-[4-[(7-pyrimidin-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-pyrimidin-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-pyrimidin-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(-c4cncnc4)c3n2)CC1.
What is the InChIKey of 1-[4-[(7-pyrimidin-5-yl-5H-pyrrolo[2,3-b]pyrazin-2-yl)oxy]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is YQTPGSPYNCLINR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O2/c1-2-16(25)24-5-3-13(4-6-24)26-15-10-22-18-17(23-15)14(9-21-18)12-7-19-11-20-8-12/h2,7-11,13H,1,3-6H2,(H,21,22).
What are the key properties of 1-[4-[(7-pyrimidin-5-yl-5H-pyrrolo[2,3-b]pyrazin-2-yl)oxy]piperidin-1-yl]prop-2-en-1-one?
1-[4-[(7-pyrimidin-5-yl-5H-pyrrolo[2,3-b]pyrazin-2-yl)oxy]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 350.38 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(7-pyrimidin-5-yl-5H-pyrrolo[2,3-b]pyrazin-2-yl)oxy]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 118115609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).