4-[2-(dimethylamino)ethoxy]-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide

C26H29N5O4S — CID 71217021

IUPAC4-[2-(dimethylamino)ethoxy]-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide
SMILESCC(C)S(=O)(=O)c1ccc(-c2cnc3[nH]cc(NC(=O)c4ccc(OCCN(C)C)cc4)c3n2)cc1
InChIInChI=1S/C26H29N5O4S/c1-17(2)36(33,34)21-11-7-18(8-12-21)22-15-27-25-24(29-22)23(16-28-25)30-26(32)19-5-9-20(10-6-19)35-14-13-31(3)4/h5-12,15-17H,13-14H2,1-4H3,(H,27,28)(H,30,32)
InChIKeyDFJSSPKVMTVTPN-UHFFFAOYSA-N
MW507.62 g/mol
LogP4.00
Rot. Bonds9

About 4-[2-(dimethylamino)ethoxy]-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide

4-[2-(dimethylamino)ethoxy]-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide (PubChem CID 71217021) has the molecular formula C26H29N5O4S and a molecular weight of 507.62 g/mol. Its IUPAC name is 4-[2-(dimethylamino)ethoxy]-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide.

Molecular Properties

Compound Name4-[2-(dimethylamino)ethoxy]-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide
PubChem CID71217021
Molecular FormulaC26H29N5O4S
Molecular Weight507.62 g/mol
Exact Mass507.19
IUPAC Name4-[2-(dimethylamino)ethoxy]-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide
SMILESCC(C)S(=O)(=O)c1ccc(-c2cnc3[nH]cc(NC(=O)c4ccc(OCCN(C)C)cc4)c3n2)cc1
InChIInChI=1S/C26H29N5O4S/c1-17(2)36(33,34)21-11-7-18(8-12-21)22-15-27-25-24(29-22)23(16-28-25)30-26(32)19-5-9-20(10-6-19)35-14-13-31(3)4/h5-12,15-17H,13-14H2,1-4H3,(H,27,28)(H,30,32)
InChIKeyDFJSSPKVMTVTPN-UHFFFAOYSA-N
XLogP4.00
TPSA117.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.62
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(dimethylamino)ethoxy]-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide?
The IUPAC name of 4-[2-(dimethylamino)ethoxy]-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide (CID 71217021) is 4-[2-(dimethylamino)ethoxy]-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide.
What is the SMILES notation for 4-[2-(dimethylamino)ethoxy]-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide?
The canonical SMILES for 4-[2-(dimethylamino)ethoxy]-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide is CC(C)S(=O)(=O)c1ccc(-c2cnc3[nH]cc(NC(=O)c4ccc(OCCN(C)C)cc4)c3n2)cc1.
What is the InChIKey of 4-[2-(dimethylamino)ethoxy]-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide?
The InChIKey is DFJSSPKVMTVTPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O4S/c1-17(2)36(33,34)21-11-7-18(8-12-21)22-15-27-25-24(29-22)23(16-28-25)30-26(32)19-5-9-20(10-6-19)35-14-13-31(3)4/h5-12,15-17H,13-14H2,1-4H3,(H,27,28)(H,30,32).
What are the key properties of 4-[2-(dimethylamino)ethoxy]-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide?
4-[2-(dimethylamino)ethoxy]-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide has a molecular weight of 507.62 g/mol, XLogP of 4.00, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(dimethylamino)ethoxy]-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide is sourced from PubChem (CID 71217021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).