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

C19H22N6O — CID 58177324

IUPAC1-[(3R)-3-[[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]amino]pyrrolidin-1-yl]butan-1-one
SMILESCCCC(=O)N1CC[C@@H](Nc2ncccc2-c2cnc3[nH]ccc3n2)C1
InChIInChI=1S/C19H22N6O/c1-2-4-17(26)25-10-7-13(12-25)23-18-14(5-3-8-20-18)16-11-22-19-15(24-16)6-9-21-19/h3,5-6,8-9,11,13H,2,4,7,10,12H2,1H3,(H,20,23)(H,21,22)/t13-/m1/s1
InChIKeyQWFFOELVGDLHSA-CYBMUJFWSA-N
MW350.43 g/mol
LogP2.83
Rot. Bonds5

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

1-[(3R)-3-[[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]amino]pyrrolidin-1-yl]butan-1-one (PubChem CID 58177324) has the molecular formula C19H22N6O and a molecular weight of 350.43 g/mol. Its IUPAC name is 1-[(3R)-3-[[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]amino]pyrrolidin-1-yl]butan-1-one.

Molecular Properties

Compound Name1-[(3R)-3-[[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]amino]pyrrolidin-1-yl]butan-1-one
PubChem CID58177324
Molecular FormulaC19H22N6O
Molecular Weight350.43 g/mol
Exact Mass350.19
IUPAC Name1-[(3R)-3-[[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]amino]pyrrolidin-1-yl]butan-1-one
SMILESCCCC(=O)N1CC[C@@H](Nc2ncccc2-c2cnc3[nH]ccc3n2)C1
InChIInChI=1S/C19H22N6O/c1-2-4-17(26)25-10-7-13(12-25)23-18-14(5-3-8-20-18)16-11-22-19-15(24-16)6-9-21-19/h3,5-6,8-9,11,13H,2,4,7,10,12H2,1H3,(H,20,23)(H,21,22)/t13-/m1/s1
InChIKeyQWFFOELVGDLHSA-CYBMUJFWSA-N
XLogP2.83
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.43
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 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 1-[(3R)-3-[[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]amino]pyrrolidin-1-yl]butan-1-one (CID 58177324) is 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 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 1-[(3R)-3-[[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]amino]pyrrolidin-1-yl]butan-1-one is CCCC(=O)N1CC[C@@H](Nc2ncccc2-c2cnc3[nH]ccc3n2)C1.
What is the InChIKey of 1-[(3R)-3-[[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]amino]pyrrolidin-1-yl]butan-1-one?
The InChIKey is QWFFOELVGDLHSA-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H22N6O/c1-2-4-17(26)25-10-7-13(12-25)23-18-14(5-3-8-20-18)16-11-22-19-15(24-16)6-9-21-19/h3,5-6,8-9,11,13H,2,4,7,10,12H2,1H3,(H,20,23)(H,21,22)/t13-/m1/s1.
What are the key properties of 1-[(3R)-3-[[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]amino]pyrrolidin-1-yl]butan-1-one?
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 350.43 g/mol, XLogP of 2.83, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 58177324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).