1-[4-[[7-(6-methyl-3-pyridinyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]amino]piperidin-1-yl]prop-2-en-1-one

C20H22N6O — CID 118115995

IUPAC1-[4-[[7-(6-methyl-3-pyridinyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]amino]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(Nc2cnc3[nH]cc(-c4ccc(C)nc4)c3n2)CC1
InChIInChI=1S/C20H22N6O/c1-3-18(27)26-8-6-15(7-9-26)24-17-12-23-20-19(25-17)16(11-22-20)14-5-4-13(2)21-10-14/h3-5,10-12,15H,1,6-9H2,2H3,(H,22,23)(H,24,25)
InChIKeyCUNJRMKPFPHLEI-UHFFFAOYSA-N
MW362.44 g/mol
LogP2.92
Rot. Bonds4

About 1-[4-[[7-(6-methyl-3-pyridinyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]amino]piperidin-1-yl]prop-2-en-1-one

1-[4-[[7-(6-methyl-3-pyridinyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]amino]piperidin-1-yl]prop-2-en-1-one (PubChem CID 118115995) has the molecular formula C20H22N6O and a molecular weight of 362.44 g/mol. Its IUPAC name is 1-[4-[[7-(6-methyl-3-pyridinyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]amino]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[[7-(6-methyl-3-pyridinyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]amino]piperidin-1-yl]prop-2-en-1-one
PubChem CID118115995
Molecular FormulaC20H22N6O
Molecular Weight362.44 g/mol
Exact Mass362.19
IUPAC Name1-[4-[[7-(6-methyl-3-pyridinyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]amino]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(Nc2cnc3[nH]cc(-c4ccc(C)nc4)c3n2)CC1
InChIInChI=1S/C20H22N6O/c1-3-18(27)26-8-6-15(7-9-26)24-17-12-23-20-19(25-17)16(11-22-20)14-5-4-13(2)21-10-14/h3-5,10-12,15H,1,6-9H2,2H3,(H,22,23)(H,24,25)
InChIKeyCUNJRMKPFPHLEI-UHFFFAOYSA-N
XLogP2.92
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.44
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(6-methyl-3-pyridinyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]amino]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[[7-(6-methyl-3-pyridinyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]amino]piperidin-1-yl]prop-2-en-1-one (CID 118115995) is 1-[4-[[7-(6-methyl-3-pyridinyl)-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-(6-methyl-3-pyridinyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]amino]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[[7-(6-methyl-3-pyridinyl)-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(-c4ccc(C)nc4)c3n2)CC1.
What is the InChIKey of 1-[4-[[7-(6-methyl-3-pyridinyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]amino]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is CUNJRMKPFPHLEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O/c1-3-18(27)26-8-6-15(7-9-26)24-17-12-23-20-19(25-17)16(11-22-20)14-5-4-13(2)21-10-14/h3-5,10-12,15H,1,6-9H2,2H3,(H,22,23)(H,24,25).
What are the key properties of 1-[4-[[7-(6-methyl-3-pyridinyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]amino]piperidin-1-yl]prop-2-en-1-one?
1-[4-[[7-(6-methyl-3-pyridinyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]amino]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 362.44 g/mol, XLogP of 2.92, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[7-(6-methyl-3-pyridinyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]amino]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 118115995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).