3-methyl-1-[(3R)-3-[[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]amino]pyrrolidin-1-yl]butan-1-one

C20H24N6O — CID 58177327

IUPAC3-methyl-1-[(3R)-3-[[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]amino]pyrrolidin-1-yl]butan-1-one
SMILESCC(C)CC(=O)N1CC[C@@H](Nc2ncccc2-c2cnc3[nH]ccc3n2)C1
InChIInChI=1S/C20H24N6O/c1-13(2)10-18(27)26-9-6-14(12-26)24-19-15(4-3-7-21-19)17-11-23-20-16(25-17)5-8-22-20/h3-5,7-8,11,13-14H,6,9-10,12H2,1-2H3,(H,21,24)(H,22,23)/t14-/m1/s1
InChIKeyXEGGRPXMVKBQIS-CQSZACIVSA-N
MW364.45 g/mol
LogP3.08
Rot. Bonds5

About 3-methyl-1-[(3R)-3-[[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]amino]pyrrolidin-1-yl]butan-1-one

3-methyl-1-[(3R)-3-[[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]amino]pyrrolidin-1-yl]butan-1-one (PubChem CID 58177327) has the molecular formula C20H24N6O and a molecular weight of 364.45 g/mol. Its IUPAC name is 3-methyl-1-[(3R)-3-[[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]amino]pyrrolidin-1-yl]butan-1-one.

Molecular Properties

Compound Name3-methyl-1-[(3R)-3-[[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]amino]pyrrolidin-1-yl]butan-1-one
PubChem CID58177327
Molecular FormulaC20H24N6O
Molecular Weight364.45 g/mol
Exact Mass364.20
IUPAC Name3-methyl-1-[(3R)-3-[[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]amino]pyrrolidin-1-yl]butan-1-one
SMILESCC(C)CC(=O)N1CC[C@@H](Nc2ncccc2-c2cnc3[nH]ccc3n2)C1
InChIInChI=1S/C20H24N6O/c1-13(2)10-18(27)26-9-6-14(12-26)24-19-15(4-3-7-21-19)17-11-23-20-16(25-17)5-8-22-20/h3-5,7-8,11,13-14H,6,9-10,12H2,1-2H3,(H,21,24)(H,22,23)/t14-/m1/s1
InChIKeyXEGGRPXMVKBQIS-CQSZACIVSA-N
XLogP3.08
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[(3R)-3-[[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]amino]pyrrolidin-1-yl]butan-1-one?
The IUPAC name of 3-methyl-1-[(3R)-3-[[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]amino]pyrrolidin-1-yl]butan-1-one (CID 58177327) is 3-methyl-1-[(3R)-3-[[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]amino]pyrrolidin-1-yl]butan-1-one.
What is the SMILES notation for 3-methyl-1-[(3R)-3-[[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]amino]pyrrolidin-1-yl]butan-1-one?
The canonical SMILES for 3-methyl-1-[(3R)-3-[[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]amino]pyrrolidin-1-yl]butan-1-one is CC(C)CC(=O)N1CC[C@@H](Nc2ncccc2-c2cnc3[nH]ccc3n2)C1.
What is the InChIKey of 3-methyl-1-[(3R)-3-[[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]amino]pyrrolidin-1-yl]butan-1-one?
The InChIKey is XEGGRPXMVKBQIS-CQSZACIVSA-N. The full InChI is InChI=1S/C20H24N6O/c1-13(2)10-18(27)26-9-6-14(12-26)24-19-15(4-3-7-21-19)17-11-23-20-16(25-17)5-8-22-20/h3-5,7-8,11,13-14H,6,9-10,12H2,1-2H3,(H,21,24)(H,22,23)/t14-/m1/s1.
What are the key properties of 3-methyl-1-[(3R)-3-[[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]amino]pyrrolidin-1-yl]butan-1-one?
3-methyl-1-[(3R)-3-[[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]amino]pyrrolidin-1-yl]butan-1-one has a molecular weight of 364.45 g/mol, XLogP of 3.08, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[(3R)-3-[[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]amino]pyrrolidin-1-yl]butan-1-one is sourced from PubChem (CID 58177327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).