2-[4-[7-(3-piperidin-3-ylbenzimidazol-5-yl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]-2-pyridinyl]thiazinane 1,1-dioxide

C27H28N8O2S — CID 122670210

IUPAC2-[4-[7-(3-piperidin-3-ylbenzimidazol-5-yl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]-2-pyridinyl]thiazinane 1,1-dioxide
SMILESO=S1(=O)CCCCN1c1cc(-c2cnc3[nH]cc(-c4ccc5ncn(C6CCCNC6)c5c4)c3n2)ccn1
InChIInChI=1S/C27H28N8O2S/c36-38(37)11-2-1-10-35(38)25-13-19(7-9-29-25)23-16-31-27-26(33-23)21(15-30-27)18-5-6-22-24(12-18)34(17-32-22)20-4-3-8-28-14-20/h5-7,9,12-13,15-17,20,28H,1-4,8,10-11,14H2,(H,30,31)
InChIKeyOXXUFMHYZINKTC-UHFFFAOYSA-N
MW528.64 g/mol
LogP3.89
Rot. Bonds4

About 2-[4-[7-(3-piperidin-3-ylbenzimidazol-5-yl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]-2-pyridinyl]thiazinane 1,1-dioxide

2-[4-[7-(3-piperidin-3-ylbenzimidazol-5-yl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]-2-pyridinyl]thiazinane 1,1-dioxide (PubChem CID 122670210) has the molecular formula C27H28N8O2S and a molecular weight of 528.64 g/mol. Its IUPAC name is 2-[4-[7-(3-piperidin-3-ylbenzimidazol-5-yl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]-2-pyridinyl]thiazinane 1,1-dioxide.

Molecular Properties

Compound Name2-[4-[7-(3-piperidin-3-ylbenzimidazol-5-yl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]-2-pyridinyl]thiazinane 1,1-dioxide
PubChem CID122670210
Molecular FormulaC27H28N8O2S
Molecular Weight528.64 g/mol
Exact Mass528.21
IUPAC Name2-[4-[7-(3-piperidin-3-ylbenzimidazol-5-yl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]-2-pyridinyl]thiazinane 1,1-dioxide
SMILESO=S1(=O)CCCCN1c1cc(-c2cnc3[nH]cc(-c4ccc5ncn(C6CCCNC6)c5c4)c3n2)ccn1
InChIInChI=1S/C27H28N8O2S/c36-38(37)11-2-1-10-35(38)25-13-19(7-9-29-25)23-16-31-27-26(33-23)21(15-30-27)18-5-6-22-24(12-18)34(17-32-22)20-4-3-8-28-14-20/h5-7,9,12-13,15-17,20,28H,1-4,8,10-11,14H2,(H,30,31)
InChIKeyOXXUFMHYZINKTC-UHFFFAOYSA-N
XLogP3.89
TPSA121.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.64
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[7-(3-piperidin-3-ylbenzimidazol-5-yl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]-2-pyridinyl]thiazinane 1,1-dioxide?
The IUPAC name of 2-[4-[7-(3-piperidin-3-ylbenzimidazol-5-yl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]-2-pyridinyl]thiazinane 1,1-dioxide (CID 122670210) is 2-[4-[7-(3-piperidin-3-ylbenzimidazol-5-yl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]-2-pyridinyl]thiazinane 1,1-dioxide.
What is the SMILES notation for 2-[4-[7-(3-piperidin-3-ylbenzimidazol-5-yl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]-2-pyridinyl]thiazinane 1,1-dioxide?
The canonical SMILES for 2-[4-[7-(3-piperidin-3-ylbenzimidazol-5-yl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]-2-pyridinyl]thiazinane 1,1-dioxide is O=S1(=O)CCCCN1c1cc(-c2cnc3[nH]cc(-c4ccc5ncn(C6CCCNC6)c5c4)c3n2)ccn1.
What is the InChIKey of 2-[4-[7-(3-piperidin-3-ylbenzimidazol-5-yl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]-2-pyridinyl]thiazinane 1,1-dioxide?
The InChIKey is OXXUFMHYZINKTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N8O2S/c36-38(37)11-2-1-10-35(38)25-13-19(7-9-29-25)23-16-31-27-26(33-23)21(15-30-27)18-5-6-22-24(12-18)34(17-32-22)20-4-3-8-28-14-20/h5-7,9,12-13,15-17,20,28H,1-4,8,10-11,14H2,(H,30,31).
What are the key properties of 2-[4-[7-(3-piperidin-3-ylbenzimidazol-5-yl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]-2-pyridinyl]thiazinane 1,1-dioxide?
2-[4-[7-(3-piperidin-3-ylbenzimidazol-5-yl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]-2-pyridinyl]thiazinane 1,1-dioxide has a molecular weight of 528.64 g/mol, XLogP of 3.89, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[7-(3-piperidin-3-ylbenzimidazol-5-yl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]-2-pyridinyl]thiazinane 1,1-dioxide is sourced from PubChem (CID 122670210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).