[3-(dimethylamino)piperidin-1-yl]-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone

C23H29N5O3S — CID 71208139

IUPAC[3-(dimethylamino)piperidin-1-yl]-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone
SMILESCC(C)S(=O)(=O)c1ccc(-c2cnc3[nH]cc(C(=O)N4CCCC(N(C)C)C4)c3n2)cc1
InChIInChI=1S/C23H29N5O3S/c1-15(2)32(30,31)18-9-7-16(8-10-18)20-13-25-22-21(26-20)19(12-24-22)23(29)28-11-5-6-17(14-28)27(3)4/h7-10,12-13,15,17H,5-6,11,14H2,1-4H3,(H,24,25)
InChIKeyYUWBWFYQFXRHTF-UHFFFAOYSA-N
MW455.58 g/mol
LogP2.97
Rot. Bonds5

About [3-(dimethylamino)piperidin-1-yl]-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone

[3-(dimethylamino)piperidin-1-yl]-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone (PubChem CID 71208139) has the molecular formula C23H29N5O3S and a molecular weight of 455.58 g/mol. Its IUPAC name is [3-(dimethylamino)piperidin-1-yl]-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone.

Molecular Properties

Compound Name[3-(dimethylamino)piperidin-1-yl]-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone
PubChem CID71208139
Molecular FormulaC23H29N5O3S
Molecular Weight455.58 g/mol
Exact Mass455.20
IUPAC Name[3-(dimethylamino)piperidin-1-yl]-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone
SMILESCC(C)S(=O)(=O)c1ccc(-c2cnc3[nH]cc(C(=O)N4CCCC(N(C)C)C4)c3n2)cc1
InChIInChI=1S/C23H29N5O3S/c1-15(2)32(30,31)18-9-7-16(8-10-18)20-13-25-22-21(26-20)19(12-24-22)23(29)28-11-5-6-17(14-28)27(3)4/h7-10,12-13,15,17H,5-6,11,14H2,1-4H3,(H,24,25)
InChIKeyYUWBWFYQFXRHTF-UHFFFAOYSA-N
XLogP2.97
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.58
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-(dimethylamino)piperidin-1-yl]-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone?
The IUPAC name of [3-(dimethylamino)piperidin-1-yl]-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone (CID 71208139) is [3-(dimethylamino)piperidin-1-yl]-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone.
What is the SMILES notation for [3-(dimethylamino)piperidin-1-yl]-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone?
The canonical SMILES for [3-(dimethylamino)piperidin-1-yl]-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone is CC(C)S(=O)(=O)c1ccc(-c2cnc3[nH]cc(C(=O)N4CCCC(N(C)C)C4)c3n2)cc1.
What is the InChIKey of [3-(dimethylamino)piperidin-1-yl]-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone?
The InChIKey is YUWBWFYQFXRHTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O3S/c1-15(2)32(30,31)18-9-7-16(8-10-18)20-13-25-22-21(26-20)19(12-24-22)23(29)28-11-5-6-17(14-28)27(3)4/h7-10,12-13,15,17H,5-6,11,14H2,1-4H3,(H,24,25).
What are the key properties of [3-(dimethylamino)piperidin-1-yl]-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone?
[3-(dimethylamino)piperidin-1-yl]-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone has a molecular weight of 455.58 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(dimethylamino)piperidin-1-yl]-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone is sourced from PubChem (CID 71208139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).