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

C19H21N5O2S — CID 133468431

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 Name: methyl 2-[6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrazin-2-yl]sulfanylacetate
• PubChem CID: 133468431
• Molecular Formula: C19H21N5O2S
• Molecular Weight: 383.48 g/mol
• Exact Mass: 383.14
• IUPAC Name: methyl 2-[6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrazin-2-yl]sulfanylacetate
• SMILES: COC(=O)CSc1cncc(N2CCC(c3c[nH]c4ncccc34)CC2)n1
• InChI: 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)
• InChIKey: ZHGZYQCSTXUJKN-UHFFFAOYSA-N
• XLogP: 3.00
• TPSA: 84.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	383.48
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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).