1-[3-[[3-(7-chloro-5H-pyrrolo[2,3-b]pyrazin-2-yl)-6-methyl-2-pyridinyl]amino]piperidin-1-yl]ethanone

C19H21ClN6O — CID 58177414

IUPAC1-[3-[[3-(7-chloro-5H-pyrrolo[2,3-b]pyrazin-2-yl)-6-methyl-2-pyridinyl]amino]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCCC(Nc2nc(C)ccc2-c2cnc3[nH]cc(Cl)c3n2)C1
InChIInChI=1S/C19H21ClN6O/c1-11-5-6-14(16-9-22-19-17(25-16)15(20)8-21-19)18(23-11)24-13-4-3-7-26(10-13)12(2)27/h5-6,8-9,13H,3-4,7,10H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyJXUVCKRLKKIQLV-UHFFFAOYSA-N
MW384.87 g/mol
LogP3.40
Rot. Bonds3

About 1-[3-[[3-(7-chloro-5H-pyrrolo[2,3-b]pyrazin-2-yl)-6-methyl-2-pyridinyl]amino]piperidin-1-yl]ethanone

1-[3-[[3-(7-chloro-5H-pyrrolo[2,3-b]pyrazin-2-yl)-6-methyl-2-pyridinyl]amino]piperidin-1-yl]ethanone (PubChem CID 58177414) has the molecular formula C19H21ClN6O and a molecular weight of 384.87 g/mol. Its IUPAC name is 1-[3-[[3-(7-chloro-5H-pyrrolo[2,3-b]pyrazin-2-yl)-6-methyl-2-pyridinyl]amino]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-[[3-(7-chloro-5H-pyrrolo[2,3-b]pyrazin-2-yl)-6-methyl-2-pyridinyl]amino]piperidin-1-yl]ethanone
PubChem CID58177414
Molecular FormulaC19H21ClN6O
Molecular Weight384.87 g/mol
Exact Mass384.15
IUPAC Name1-[3-[[3-(7-chloro-5H-pyrrolo[2,3-b]pyrazin-2-yl)-6-methyl-2-pyridinyl]amino]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCCC(Nc2nc(C)ccc2-c2cnc3[nH]cc(Cl)c3n2)C1
InChIInChI=1S/C19H21ClN6O/c1-11-5-6-14(16-9-22-19-17(25-16)15(20)8-21-19)18(23-11)24-13-4-3-7-26(10-13)12(2)27/h5-6,8-9,13H,3-4,7,10H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyJXUVCKRLKKIQLV-UHFFFAOYSA-N
XLogP3.40
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.87
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[3-(7-chloro-5H-pyrrolo[2,3-b]pyrazin-2-yl)-6-methyl-2-pyridinyl]amino]piperidin-1-yl]ethanone?
The IUPAC name of 1-[3-[[3-(7-chloro-5H-pyrrolo[2,3-b]pyrazin-2-yl)-6-methyl-2-pyridinyl]amino]piperidin-1-yl]ethanone (CID 58177414) is 1-[3-[[3-(7-chloro-5H-pyrrolo[2,3-b]pyrazin-2-yl)-6-methyl-2-pyridinyl]amino]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[3-[[3-(7-chloro-5H-pyrrolo[2,3-b]pyrazin-2-yl)-6-methyl-2-pyridinyl]amino]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[3-[[3-(7-chloro-5H-pyrrolo[2,3-b]pyrazin-2-yl)-6-methyl-2-pyridinyl]amino]piperidin-1-yl]ethanone is CC(=O)N1CCCC(Nc2nc(C)ccc2-c2cnc3[nH]cc(Cl)c3n2)C1.
What is the InChIKey of 1-[3-[[3-(7-chloro-5H-pyrrolo[2,3-b]pyrazin-2-yl)-6-methyl-2-pyridinyl]amino]piperidin-1-yl]ethanone?
The InChIKey is JXUVCKRLKKIQLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN6O/c1-11-5-6-14(16-9-22-19-17(25-16)15(20)8-21-19)18(23-11)24-13-4-3-7-26(10-13)12(2)27/h5-6,8-9,13H,3-4,7,10H2,1-2H3,(H,21,22)(H,23,24).
What are the key properties of 1-[3-[[3-(7-chloro-5H-pyrrolo[2,3-b]pyrazin-2-yl)-6-methyl-2-pyridinyl]amino]piperidin-1-yl]ethanone?
1-[3-[[3-(7-chloro-5H-pyrrolo[2,3-b]pyrazin-2-yl)-6-methyl-2-pyridinyl]amino]piperidin-1-yl]ethanone has a molecular weight of 384.87 g/mol, XLogP of 3.40, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[3-(7-chloro-5H-pyrrolo[2,3-b]pyrazin-2-yl)-6-methyl-2-pyridinyl]amino]piperidin-1-yl]ethanone is sourced from PubChem (CID 58177414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).