methyl 2-[6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrazin-2-yl]sulfanylacetate

C19H21N5O2S — CID 133468431

IUPACmethyl 2-[6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrazin-2-yl]sulfanylacetate
SMILESCOC(=O)CSc1cncc(N2CCC(c3c[nH]c4ncccc34)CC2)n1
InChIInChI=1S/C19H21N5O2S/c1-26-18(25)12-27-17-11-20-10-16(23-17)24-7-4-13(5-8-24)15-9-22-19-14(15)3-2-6-21-19/h2-3,6,9-11,13H,4-5,7-8,12H2,1H3,(H,21,22)
InChIKeyZHGZYQCSTXUJKN-UHFFFAOYSA-N
MW383.48 g/mol
LogP3.00
Rot. Bonds5

About methyl 2-[6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrazin-2-yl]sulfanylacetate

methyl 2-[6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrazin-2-yl]sulfanylacetate (PubChem CID 133468431) has the molecular formula C19H21N5O2S and a molecular weight of 383.48 g/mol. Its IUPAC name is methyl 2-[6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrazin-2-yl]sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrazin-2-yl]sulfanylacetate
PubChem CID133468431
Molecular FormulaC19H21N5O2S
Molecular Weight383.48 g/mol
Exact Mass383.14
IUPAC Namemethyl 2-[6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrazin-2-yl]sulfanylacetate
SMILESCOC(=O)CSc1cncc(N2CCC(c3c[nH]c4ncccc34)CC2)n1
InChIInChI=1S/C19H21N5O2S/c1-26-18(25)12-27-17-11-20-10-16(23-17)24-7-4-13(5-8-24)15-9-22-19-14(15)3-2-6-21-19/h2-3,6,9-11,13H,4-5,7-8,12H2,1H3,(H,21,22)
InChIKeyZHGZYQCSTXUJKN-UHFFFAOYSA-N
XLogP3.00
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.48
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrazin-2-yl]sulfanylacetate?
The IUPAC name of methyl 2-[6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrazin-2-yl]sulfanylacetate (CID 133468431) is methyl 2-[6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrazin-2-yl]sulfanylacetate.
What is the SMILES notation for methyl 2-[6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrazin-2-yl]sulfanylacetate?
The canonical SMILES for methyl 2-[6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrazin-2-yl]sulfanylacetate is COC(=O)CSc1cncc(N2CCC(c3c[nH]c4ncccc34)CC2)n1.
What is the InChIKey of methyl 2-[6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrazin-2-yl]sulfanylacetate?
The InChIKey is ZHGZYQCSTXUJKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O2S/c1-26-18(25)12-27-17-11-20-10-16(23-17)24-7-4-13(5-8-24)15-9-22-19-14(15)3-2-6-21-19/h2-3,6,9-11,13H,4-5,7-8,12H2,1H3,(H,21,22).
What are the key properties of methyl 2-[6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrazin-2-yl]sulfanylacetate?
methyl 2-[6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrazin-2-yl]sulfanylacetate has a molecular weight of 383.48 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrazin-2-yl]sulfanylacetate is sourced from PubChem (CID 133468431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).