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

C18H20N6O — CID 58177352

IUPAC1-[(3R)-3-[[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]amino]pyrrolidin-1-yl]propan-1-one
SMILESCCC(=O)N1CC[C@@H](Nc2ncccc2-c2cnc3[nH]ccc3n2)C1
InChIInChI=1S/C18H20N6O/c1-2-16(25)24-9-6-12(11-24)22-17-13(4-3-7-19-17)15-10-21-18-14(23-15)5-8-20-18/h3-5,7-8,10,12H,2,6,9,11H2,1H3,(H,19,22)(H,20,21)/t12-/m1/s1
InChIKeyNKIGZOJXNGMDHT-GFCCVEGCSA-N
MW336.40 g/mol
LogP2.44
Rot. Bonds4

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

1-[(3R)-3-[[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]amino]pyrrolidin-1-yl]propan-1-one (PubChem CID 58177352) has the molecular formula C18H20N6O and a molecular weight of 336.40 g/mol. Its IUPAC name is 1-[(3R)-3-[[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]amino]pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[(3R)-3-[[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]amino]pyrrolidin-1-yl]propan-1-one
PubChem CID58177352
Molecular FormulaC18H20N6O
Molecular Weight336.40 g/mol
Exact Mass336.17
IUPAC Name1-[(3R)-3-[[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]amino]pyrrolidin-1-yl]propan-1-one
SMILESCCC(=O)N1CC[C@@H](Nc2ncccc2-c2cnc3[nH]ccc3n2)C1
InChIInChI=1S/C18H20N6O/c1-2-16(25)24-9-6-12(11-24)22-17-13(4-3-7-19-17)15-10-21-18-14(23-15)5-8-20-18/h3-5,7-8,10,12H,2,6,9,11H2,1H3,(H,19,22)(H,20,21)/t12-/m1/s1
InChIKeyNKIGZOJXNGMDHT-GFCCVEGCSA-N
XLogP2.44
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.40
LogP ≤ 52.44
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]propan-1-one?
The IUPAC name of 1-[(3R)-3-[[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]amino]pyrrolidin-1-yl]propan-1-one (CID 58177352) is 1-[(3R)-3-[[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]amino]pyrrolidin-1-yl]propan-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]propan-1-one?
The canonical SMILES for 1-[(3R)-3-[[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]amino]pyrrolidin-1-yl]propan-1-one is CCC(=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]propan-1-one?
The InChIKey is NKIGZOJXNGMDHT-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H20N6O/c1-2-16(25)24-9-6-12(11-24)22-17-13(4-3-7-19-17)15-10-21-18-14(23-15)5-8-20-18/h3-5,7-8,10,12H,2,6,9,11H2,1H3,(H,19,22)(H,20,21)/t12-/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]propan-1-one?
1-[(3R)-3-[[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]amino]pyrrolidin-1-yl]propan-1-one has a molecular weight of 336.40 g/mol, XLogP of 2.44, 4 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]propan-1-one is sourced from PubChem (CID 58177352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).