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

C22H26N8O2 — CID 118115969

IUPAC1-[4-[[7-(2-morpholin-4-ylpyrimidin-5-yl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]amino]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(Nc2cnc3[nH]cc(-c4cnc(N5CCOCC5)nc4)c3n2)CC1
InChIInChI=1S/C22H26N8O2/c1-2-19(31)29-5-3-16(4-6-29)27-18-14-24-21-20(28-18)17(13-23-21)15-11-25-22(26-12-15)30-7-9-32-10-8-30/h2,11-14,16H,1,3-10H2,(H,23,24)(H,27,28)
InChIKeyFEHZBMHMNIREEG-UHFFFAOYSA-N
MW434.50 g/mol
LogP1.84
Rot. Bonds5

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

1-[4-[[7-(2-morpholin-4-ylpyrimidin-5-yl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]amino]piperidin-1-yl]prop-2-en-1-one (PubChem CID 118115969) has the molecular formula C22H26N8O2 and a molecular weight of 434.50 g/mol. Its IUPAC name is 1-[4-[[7-(2-morpholin-4-ylpyrimidin-5-yl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]amino]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[[7-(2-morpholin-4-ylpyrimidin-5-yl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]amino]piperidin-1-yl]prop-2-en-1-one
PubChem CID118115969
Molecular FormulaC22H26N8O2
Molecular Weight434.50 g/mol
Exact Mass434.22
IUPAC Name1-[4-[[7-(2-morpholin-4-ylpyrimidin-5-yl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]amino]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(Nc2cnc3[nH]cc(-c4cnc(N5CCOCC5)nc4)c3n2)CC1
InChIInChI=1S/C22H26N8O2/c1-2-19(31)29-5-3-16(4-6-29)27-18-14-24-21-20(28-18)17(13-23-21)15-11-25-22(26-12-15)30-7-9-32-10-8-30/h2,11-14,16H,1,3-10H2,(H,23,24)(H,27,28)
InChIKeyFEHZBMHMNIREEG-UHFFFAOYSA-N
XLogP1.84
TPSA112.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[4-[[7-(2-morpholin-4-ylpyrimidin-5-yl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]amino]piperidin-1-yl]prop-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[7-(2-morpholin-4-ylpyrimidin-5-yl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]amino]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[[7-(2-morpholin-4-ylpyrimidin-5-yl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]amino]piperidin-1-yl]prop-2-en-1-one (CID 118115969) is 1-[4-[[7-(2-morpholin-4-ylpyrimidin-5-yl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]amino]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[[7-(2-morpholin-4-ylpyrimidin-5-yl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]amino]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[[7-(2-morpholin-4-ylpyrimidin-5-yl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]amino]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(Nc2cnc3[nH]cc(-c4cnc(N5CCOCC5)nc4)c3n2)CC1.
What is the InChIKey of 1-[4-[[7-(2-morpholin-4-ylpyrimidin-5-yl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]amino]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is FEHZBMHMNIREEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N8O2/c1-2-19(31)29-5-3-16(4-6-29)27-18-14-24-21-20(28-18)17(13-23-21)15-11-25-22(26-12-15)30-7-9-32-10-8-30/h2,11-14,16H,1,3-10H2,(H,23,24)(H,27,28).
What are the key properties of 1-[4-[[7-(2-morpholin-4-ylpyrimidin-5-yl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]amino]piperidin-1-yl]prop-2-en-1-one?
1-[4-[[7-(2-morpholin-4-ylpyrimidin-5-yl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]amino]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 434.50 g/mol, XLogP of 1.84, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[7-(2-morpholin-4-ylpyrimidin-5-yl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]amino]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 118115969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).