methyl (3S)-3-[[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate

C17H18N6O2 — CID 58177242

IUPACmethyl (3S)-3-[[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate
SMILESCOC(=O)N1CC[C@H](Nc2ncccc2-c2cnc3[nH]ccc3n2)C1
InChIInChI=1S/C17H18N6O2/c1-25-17(24)23-8-5-11(10-23)21-15-12(3-2-6-18-15)14-9-20-16-13(22-14)4-7-19-16/h2-4,6-7,9,11H,5,8,10H2,1H3,(H,18,21)(H,19,20)/t11-/m0/s1
InChIKeyYEMGRNZLFUZGTR-NSHDSACASA-N
MW338.37 g/mol
LogP2.27
Rot. Bonds3

About methyl (3S)-3-[[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate

methyl (3S)-3-[[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate (PubChem CID 58177242) has the molecular formula C17H18N6O2 and a molecular weight of 338.37 g/mol. Its IUPAC name is methyl (3S)-3-[[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-3-[[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate
PubChem CID58177242
Molecular FormulaC17H18N6O2
Molecular Weight338.37 g/mol
Exact Mass338.15
IUPAC Namemethyl (3S)-3-[[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate
SMILESCOC(=O)N1CC[C@H](Nc2ncccc2-c2cnc3[nH]ccc3n2)C1
InChIInChI=1S/C17H18N6O2/c1-25-17(24)23-8-5-11(10-23)21-15-12(3-2-6-18-15)14-9-20-16-13(22-14)4-7-19-16/h2-4,6-7,9,11H,5,8,10H2,1H3,(H,18,21)(H,19,20)/t11-/m0/s1
InChIKeyYEMGRNZLFUZGTR-NSHDSACASA-N
XLogP2.27
TPSA96.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate?
The IUPAC name of methyl (3S)-3-[[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate (CID 58177242) is methyl (3S)-3-[[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for methyl (3S)-3-[[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate?
The canonical SMILES for methyl (3S)-3-[[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate is COC(=O)N1CC[C@H](Nc2ncccc2-c2cnc3[nH]ccc3n2)C1.
What is the InChIKey of methyl (3S)-3-[[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate?
The InChIKey is YEMGRNZLFUZGTR-NSHDSACASA-N. The full InChI is InChI=1S/C17H18N6O2/c1-25-17(24)23-8-5-11(10-23)21-15-12(3-2-6-18-15)14-9-20-16-13(22-14)4-7-19-16/h2-4,6-7,9,11H,5,8,10H2,1H3,(H,18,21)(H,19,20)/t11-/m0/s1.
What are the key properties of methyl (3S)-3-[[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate?
methyl (3S)-3-[[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate has a molecular weight of 338.37 g/mol, XLogP of 2.27, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-[[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 58177242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).