3-[[[6-(4-hydroxyphenyl)pyrazin-2-yl]amino]methyl]-N-(1-methylpyrrolidin-3-yl)benzamide

C23H25N5O2 — CID 136642244

IUPAC3-[[[6-(4-hydroxyphenyl)pyrazin-2-yl]amino]methyl]-N-(1-methylpyrrolidin-3-yl)benzamide
SMILESCN1CCC(NC(=O)c2cccc(CNc3cncc(-c4ccc(O)cc4)n3)c2)C1
InChIInChI=1S/C23H25N5O2/c1-28-10-9-19(15-28)26-23(30)18-4-2-3-16(11-18)12-25-22-14-24-13-21(27-22)17-5-7-20(29)8-6-17/h2-8,11,13-14,19,29H,9-10,12,15H2,1H3,(H,25,27)(H,26,30)
InChIKeyXTXXEFWKMSOVBM-UHFFFAOYSA-N
MW403.49 g/mol
LogP2.90
Rot. Bonds6

About 3-[[[6-(4-hydroxyphenyl)pyrazin-2-yl]amino]methyl]-N-(1-methylpyrrolidin-3-yl)benzamide

3-[[[6-(4-hydroxyphenyl)pyrazin-2-yl]amino]methyl]-N-(1-methylpyrrolidin-3-yl)benzamide (PubChem CID 136642244) has the molecular formula C23H25N5O2 and a molecular weight of 403.49 g/mol. Its IUPAC name is 3-[[[6-(4-hydroxyphenyl)pyrazin-2-yl]amino]methyl]-N-(1-methylpyrrolidin-3-yl)benzamide.

Molecular Properties

Compound Name3-[[[6-(4-hydroxyphenyl)pyrazin-2-yl]amino]methyl]-N-(1-methylpyrrolidin-3-yl)benzamide
PubChem CID136642244
Molecular FormulaC23H25N5O2
Molecular Weight403.49 g/mol
Exact Mass403.20
IUPAC Name3-[[[6-(4-hydroxyphenyl)pyrazin-2-yl]amino]methyl]-N-(1-methylpyrrolidin-3-yl)benzamide
SMILESCN1CCC(NC(=O)c2cccc(CNc3cncc(-c4ccc(O)cc4)n3)c2)C1
InChIInChI=1S/C23H25N5O2/c1-28-10-9-19(15-28)26-23(30)18-4-2-3-16(11-18)12-25-22-14-24-13-21(27-22)17-5-7-20(29)8-6-17/h2-8,11,13-14,19,29H,9-10,12,15H2,1H3,(H,25,27)(H,26,30)
InChIKeyXTXXEFWKMSOVBM-UHFFFAOYSA-N
XLogP2.90
TPSA90.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-chloro-4-[[[6-(4-hydroxyphenyl)pyrazin-2-yl]amino]methyl]-N-(1-methylpyrrolidin-3-yl)benzamide
CID 136653622
3-bromo-N-(1-methylpyrrolidin-3-yl)benzamide
CID 61342409
3-(dimethylamino)-N-(1-methylpyrrolidin-3-yl)benzamide
CID 47375158
3-[[[2-methyl-6-(4-methylphenyl)pyrimidin-4-yl]amino]methyl]benzoic acid
CID 108778309
4-amino-3-hydroxy-N-(1-methylpyrrolidin-3-yl)benzamide
CID 107074871
N-(1-cyanopyrrolidin-3-yl)-3-[[[(3R)-1-cyanopyrrolidin-3-yl]amino]methyl]benzamide
CID 156543163
4-(5-methyl-1,2,4-oxadiazol-3-yl)-N-[(3R)-1-methylpyrrolidin-3-yl]benzamide
CID 90164466
3-chloro-N-(1-methylpiperidin-3-yl)benzamide
CID 77452165
4-[2-amino-6-(pyridin-3-ylmethylamino)pyrimidin-4-yl]-N-cyclopropylbenzamide
CID 117082741
2-(2-hydroxyethyl)-N-(1-methylpyrrolidin-3-yl)pyridine-4-carboxamide
CID 115116342
4-[2-amino-6-(benzylamino)pyrimidin-4-yl]-N-cyclopropylbenzamide
CID 117083427
3-amino-6-[3-(benzylcarbamoyl)phenyl]-N-[(3S)-1-ethylpyrrolidin-3-yl]pyrazine-2-carboxamide
CID 68650566

Frequently Asked Questions

What is the IUPAC name of 3-[[[6-(4-hydroxyphenyl)pyrazin-2-yl]amino]methyl]-N-(1-methylpyrrolidin-3-yl)benzamide?
The IUPAC name of 3-[[[6-(4-hydroxyphenyl)pyrazin-2-yl]amino]methyl]-N-(1-methylpyrrolidin-3-yl)benzamide (CID 136642244) is 3-[[[6-(4-hydroxyphenyl)pyrazin-2-yl]amino]methyl]-N-(1-methylpyrrolidin-3-yl)benzamide.
What is the SMILES notation for 3-[[[6-(4-hydroxyphenyl)pyrazin-2-yl]amino]methyl]-N-(1-methylpyrrolidin-3-yl)benzamide?
The canonical SMILES for 3-[[[6-(4-hydroxyphenyl)pyrazin-2-yl]amino]methyl]-N-(1-methylpyrrolidin-3-yl)benzamide is CN1CCC(NC(=O)c2cccc(CNc3cncc(-c4ccc(O)cc4)n3)c2)C1.
What is the InChIKey of 3-[[[6-(4-hydroxyphenyl)pyrazin-2-yl]amino]methyl]-N-(1-methylpyrrolidin-3-yl)benzamide?
The InChIKey is XTXXEFWKMSOVBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O2/c1-28-10-9-19(15-28)26-23(30)18-4-2-3-16(11-18)12-25-22-14-24-13-21(27-22)17-5-7-20(29)8-6-17/h2-8,11,13-14,19,29H,9-10,12,15H2,1H3,(H,25,27)(H,26,30).
What are the key properties of 3-[[[6-(4-hydroxyphenyl)pyrazin-2-yl]amino]methyl]-N-(1-methylpyrrolidin-3-yl)benzamide?
3-[[[6-(4-hydroxyphenyl)pyrazin-2-yl]amino]methyl]-N-(1-methylpyrrolidin-3-yl)benzamide has a molecular weight of 403.49 g/mol, XLogP of 2.90, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[6-(4-hydroxyphenyl)pyrazin-2-yl]amino]methyl]-N-(1-methylpyrrolidin-3-yl)benzamide is sourced from PubChem (CID 136642244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).