methyl 4-[[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]amino]piperidine-1-carboxylate

C18H20N6O2 — CID 50996410

IUPACmethyl 4-[[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]amino]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC(Nc2ncccc2-c2cnc3[nH]ccc3n2)CC1
InChIInChI=1S/C18H20N6O2/c1-26-18(25)24-9-5-12(6-10-24)22-16-13(3-2-7-19-16)15-11-21-17-14(23-15)4-8-20-17/h2-4,7-8,11-12H,5-6,9-10H2,1H3,(H,19,22)(H,20,21)
InChIKeySQPIIYGBMFSLFR-UHFFFAOYSA-N
MW352.40 g/mol
LogP2.66
Rot. Bonds3

About methyl 4-[[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]amino]piperidine-1-carboxylate

methyl 4-[[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]amino]piperidine-1-carboxylate (PubChem CID 50996410) has the molecular formula C18H20N6O2 and a molecular weight of 352.40 g/mol. Its IUPAC name is methyl 4-[[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]amino]piperidine-1-carboxylate
PubChem CID50996410
Molecular FormulaC18H20N6O2
Molecular Weight352.40 g/mol
Exact Mass352.16
IUPAC Namemethyl 4-[[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]amino]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC(Nc2ncccc2-c2cnc3[nH]ccc3n2)CC1
InChIInChI=1S/C18H20N6O2/c1-26-18(25)24-9-5-12(6-10-24)22-16-13(3-2-7-19-16)15-11-21-17-14(23-15)4-8-20-17/h2-4,7-8,11-12H,5-6,9-10H2,1H3,(H,19,22)(H,20,21)
InChIKeySQPIIYGBMFSLFR-UHFFFAOYSA-N
XLogP2.66
TPSA96.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.40
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]amino]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]amino]piperidine-1-carboxylate?
The IUPAC name of methyl 4-[[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]amino]piperidine-1-carboxylate (CID 50996410) is methyl 4-[[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for methyl 4-[[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]amino]piperidine-1-carboxylate?
The canonical SMILES for methyl 4-[[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]amino]piperidine-1-carboxylate is COC(=O)N1CCC(Nc2ncccc2-c2cnc3[nH]ccc3n2)CC1.
What is the InChIKey of methyl 4-[[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]amino]piperidine-1-carboxylate?
The InChIKey is SQPIIYGBMFSLFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O2/c1-26-18(25)24-9-5-12(6-10-24)22-16-13(3-2-7-19-16)15-11-21-17-14(23-15)4-8-20-17/h2-4,7-8,11-12H,5-6,9-10H2,1H3,(H,19,22)(H,20,21).
What are the key properties of methyl 4-[[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]amino]piperidine-1-carboxylate?
methyl 4-[[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]amino]piperidine-1-carboxylate has a molecular weight of 352.40 g/mol, XLogP of 2.66, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 50996410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).